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N-[2-(7-{[3-(2-methylphenyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide
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ChemBase ID:
320279
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Molecular Formular:
C27H33N5O2
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Molecular Mass:
459.58322
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Monoisotopic Mass:
459.26342532
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SMILES and InChIs
SMILES:
n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1cc(c3c(C)cccc3)ccc1)CC2
Canonical SMILES:
O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)c1ccccc1C
InChI:
InChI=1S/C27H33N5O2/c1-20-6-2-3-9-23(20)22-8-4-7-21(18-22)19-31-14-12-26-30-29-25(32(26)16-15-31)11-13-28-27(33)24-10-5-17-34-24/h2-4,6-9,18,24H,5,10-17,19H2,1H3,(H,28,33)
InChIKey:
MXSUDMCRMJAOBL-UHFFFAOYSA-N
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Cite this record
CBID:320279 http://www.chembase.cn/molecule-320279.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(7-{[3-(2-methylphenyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide
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IUPAC Traditional name
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N-[2-(7-{[3-(2-methylphenyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide
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Synonyms
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N-(2-{7-[(2'-methyl-3-biphenylyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)tetrahydro-2-furancarboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.888324
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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0.32331958
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LogD (pH = 7.4)
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2.0867088
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Log P
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2.7815976
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Molar Refractivity
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135.1991 cm3
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Polarizability
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52.480022 Å3
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Polar Surface Area
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72.28 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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1.81
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LOG S
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-4.84
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Polar Surface Area
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72.28 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent