5-(2-methoxyacetamido)-1-(2-phenylethyl)-N-[1-(pyridin-3-yl)propan-2-yl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 375783
• Molecular Formular: C27H29N5O3
• Molecular Mass: 471.55086
• Monoisotopic Mass: 471.22703981
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NC(Cc1cccnc1)C)CCc1ccccc1
• InChI: InChI=1S/C27H29N5O3/c1-19(13-21-9-6-11-28-16-21)30-27(34)23-14-22(31-25(33)17-35-2)15-24-26(23)32(18-29-24)12-10-20-7-4-3-5-8-20/h3-9,11,14-16,18-19H,10,12-13,17H2,1-2H3,(H,30,34)(H,31,33)
• InChIKey: HIYVEXDAKDXZCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyacetamido)-1-(2-phenylethyl)-N-[1-(pyridin-3-yl)propan-2-yl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-(2-methoxyacetamido)-3-(2-phenylethyl)-N-[1-(pyridin-3-yl)propan-2-yl]-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-[(methoxyacetyl)amino]-N-[1-methyl-2-(3-pyridinyl)ethyl]-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.372836
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6857822
• LogD (pH = 7.4): 2.8439767
• Log P: 2.8462565
• Molar Refractivity: 136.1538 cm^3
• Polarizability: 52.234367 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.16
• LOG S: -4.97
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9