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2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-N-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

ChemBase ID: 340314
Molecular Formular: C27H29N5O3
Molecular Mass: 471.55086
Monoisotopic Mass: 471.22703981
SMILES and InChIs

SMILES:
n1c(n(c2c1cc(C(=O)N(CCc1ncccc1)C)cc2NC(=O)c1c(OC)cccc1)C)CC
Canonical SMILES:
COc1ccccc1C(=O)Nc1cc(cc2c1n(C)c(n2)CC)C(=O)N(CCc1ccccn1)C
InChI:
InChI=1S/C27H29N5O3/c1-5-24-29-21-16-18(27(34)31(2)15-13-19-10-8-9-14-28-19)17-22(25(21)32(24)3)30-26(33)20-11-6-7-12-23(20)35-4/h6-12,14,16-17H,5,13,15H2,1-4H3,(H,30,33)
InChIKey:
ZYXRWTOETDWDBN-UHFFFAOYSA-N

Cite this record

CBID:340314 http://www.chembase.cn/molecule-340314.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-N-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
IUPAC Traditional name
2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-N-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
Synonyms
2-ethyl-7-[(2-methoxybenzoyl)amino]-N,1-dimethyl-N-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13855695 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.424788  H Acceptors
H Donor LogD (pH = 5.5) 3.1112597 
LogD (pH = 7.4) 3.3602355  Log P 3.3642719 
Molar Refractivity 136.4342 cm3 Polarizability 52.19275 Å3
Polar Surface Area 89.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.92  LOG S -6.5 
Polar Surface Area 89.35 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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