2-cyclobutyl-5-(2-methoxyacetamido)-1-methyl-N-[(2-methylphenyl)(pyridin-4-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 461146
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: n1(c(nc2c1c(C(=O)NC(c1c(C)cccc1)c1ccncc1)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC(c1ccccc1C)c1ccncc1)C)C1CCC1
• InChI: InChI=1S/C29H31N5O3/c1-18-7-4-5-10-22(18)26(19-11-13-30-14-12-19)33-29(36)23-15-21(31-25(35)17-37-3)16-24-27(23)34(2)28(32-24)20-8-6-9-20/h4-5,7,10-16,20,26H,6,8-9,17H2,1-3H3,(H,31,35)(H,33,36)
• InChIKey: KSAASCVDBJLSHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-5-(2-methoxyacetamido)-1-methyl-N-[(2-methylphenyl)(pyridin-4-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-cyclobutyl-6-(2-methoxyacetamido)-3-methyl-N-[(2-methylphenyl)(pyridin-4-yl)methyl]-1,3-benzodiazole-4-carboxamide
• 别名: 2-cyclobutyl-5-[(methoxyacetyl)amino]-1-methyl-N-[(2-methylphenyl)(4-pyridinyl)methyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.372073
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.528987
• LogD (pH = 7.4): 3.7693458
• Log P: 3.772977
• 摩尔折射率: 143.3773 cm^3
• 极化性: 55.10187 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.69
• LOG S: -6.98
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7