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3-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)propanamide
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ChemBase ID:
370596
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Molecular Formular:
C20H26N4O3
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Molecular Mass:
370.44544
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Monoisotopic Mass:
370.20049071
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SMILES and InChIs
SMILES:
n1(c(ncn1)CCC(=O)NCC1Oc2c(OC1)cccc2)C1CCCCC1
Canonical SMILES:
O=C(CCc1ncnn1C1CCCCC1)NCC1COc2c(O1)cccc2
InChI:
InChI=1S/C20H26N4O3/c25-20(21-12-16-13-26-17-8-4-5-9-18(17)27-16)11-10-19-22-14-23-24(19)15-6-2-1-3-7-15/h4-5,8-9,14-16H,1-3,6-7,10-13H2,(H,21,25)
InChIKey:
OTCORZATQMATDJ-UHFFFAOYSA-N
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Cite this record
CBID:370596 http://www.chembase.cn/molecule-370596.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)propanamide
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IUPAC Traditional name
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3-(2-cyclohexyl-1,2,4-triazol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)propanamide
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Synonyms
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3-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)propanamide
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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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15.16927
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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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2.2530456
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LogD (pH = 7.4)
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2.2531369
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Log P
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2.253138
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Molar Refractivity
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111.9192 cm3
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Polarizability
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38.99287 Å3
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Polar Surface Area
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78.27 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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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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Log P
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2.07
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LOG S
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-3.67
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Polar Surface Area
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78.27 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