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N-({7-[(5-ethylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-(3-fluorophenyl)acetamide
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ChemBase ID:
341485
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Molecular Formular:
C22H26FN5O2
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Molecular Mass:
411.4725432
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Monoisotopic Mass:
411.20705332
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SMILES and InChIs
SMILES:
n12c(nnc1CCN(Cc1oc(cc1)CC)CC2)CNC(=O)Cc1cc(F)ccc1
Canonical SMILES:
CCc1ccc(o1)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1cccc(c1)F
InChI:
InChI=1S/C22H26FN5O2/c1-2-18-6-7-19(30-18)15-27-9-8-20-25-26-21(28(20)11-10-27)14-24-22(29)13-16-4-3-5-17(23)12-16/h3-7,12H,2,8-11,13-15H2,1H3,(H,24,29)
InChIKey:
NNGRDGCQAXTWPN-UHFFFAOYSA-N
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Cite this record
CBID:341485 http://www.chembase.cn/molecule-341485.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({7-[(5-ethylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-(3-fluorophenyl)acetamide
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IUPAC Traditional name
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N-({7-[(5-ethylfuran-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-(3-fluorophenyl)acetamide
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Synonyms
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N-({7-[(5-ethyl-2-furyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-(3-fluorophenyl)acetamide
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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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12.310003
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-0.5389259
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LogD (pH = 7.4)
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1.1824101
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Log P
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1.699678
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Molar Refractivity
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113.5855 cm3
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Polarizability
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42.190884 Å3
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Polar Surface Area
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76.19 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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1.52
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LOG S
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-4.46
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Polar Surface Area
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76.19 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent