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7-acetamido-N-[1-(naphthalen-1-yl)ethyl]-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
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ChemBase ID:
320645
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Molecular Formular:
C29H27N5O2
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Molecular Mass:
477.55698
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Monoisotopic Mass:
477.21647513
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SMILES and InChIs
SMILES:
n1c2c(c(NC(=O)C)cc(C(=O)NC(c3c4c(ccc3)cccc4)C)c2)n(c1)CCc1ncccc1
Canonical SMILES:
CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NC(c1cccc2c1cccc2)C
InChI:
InChI=1S/C29H27N5O2/c1-19(24-12-7-9-21-8-3-4-11-25(21)24)32-29(36)22-16-26-28(27(17-22)33-20(2)35)34(18-31-26)15-13-23-10-5-6-14-30-23/h3-12,14,16-19H,13,15H2,1-2H3,(H,32,36)(H,33,35)
InChIKey:
TYAGJUSBUOUSSF-UHFFFAOYSA-N
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Cite this record
CBID:320645 http://www.chembase.cn/molecule-320645.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-acetamido-N-[1-(naphthalen-1-yl)ethyl]-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
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IUPAC Traditional name
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7-acetamido-N-[1-(naphthalen-1-yl)ethyl]-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
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Synonyms
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7-(acetylamino)-N-[1-(1-naphthyl)ethyl]-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide
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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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12.444288
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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3.424599
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LogD (pH = 7.4)
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3.7456365
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Log P
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3.751017
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Molar Refractivity
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140.8178 cm3
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Polarizability
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55.40659 Å3
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Polar Surface Area
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88.91 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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5
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H Donor
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2
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Log P
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4.55
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LOG S
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-7.1
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Polar Surface Area
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88.91 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