2-cyclobutyl-N-[1-(1H-indol-1-yl)propan-2-yl]-5-(2-methoxyacetamido)-1-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 374690
• Molecular Formular: C27H31N5O3
• Molecular Mass: 473.56674
• Monoisotopic Mass: 473.24268988
• SMILES: n1(c(nc2c1c(C(=O)NC(Cn1ccc3c1cccc3)C)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC(Cn1ccc2c1cccc2)C)C)C1CCC1
• InChI: InChI=1S/C27H31N5O3/c1-17(15-32-12-11-18-7-4-5-10-23(18)32)28-27(34)21-13-20(29-24(33)16-35-3)14-22-25(21)31(2)26(30-22)19-8-6-9-19/h4-5,7,10-14,17,19H,6,8-9,15-16H2,1-3H3,(H,28,34)(H,29,33)
• InChIKey: STSGGZLWYVBVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.372575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3698328
• LogD (pH = 7.4): 3.5071497
• Log P: 3.5092487
• Molar Refractivity: 136.0886 cm^3
• Polarizability: 53.541294 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.3
• LOG S: -7.09
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 7