5-benzamido-1-cyclopentyl-N-(2-methoxyethyl)-N-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 331377
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)C
• InChI: InChI=1S/C24H28N4O3/c1-27(12-13-31-2)24(30)20-14-18(26-23(29)17-8-4-3-5-9-17)15-21-22(20)28(16-25-21)19-10-6-7-11-19/h3-5,8-9,14-16,19H,6-7,10-13H2,1-2H3,(H,26,29)
• InChIKey: MZDZSVBRBCOTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzamido-1-cyclopentyl-N-(2-methoxyethyl)-N-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-benzamido-3-cyclopentyl-N-(2-methoxyethyl)-N-methyl-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(benzoylamino)-1-cyclopentyl-N-(2-methoxyethyl)-N-methyl-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.613002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1167622
• LogD (pH = 7.4): 3.1798959
• Log P: 3.1807837
• Molar Refractivity: 121.7272 cm^3
• Polarizability: 46.54533 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.3
• LOG S: -5.08
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6