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

• ChemBase编号: 546851
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: n1(c(nc2c1c(C(=O)N[C@@H](c1cc(OC)ccc1)C)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N[C@@H](c1cccc(c1)OC)C)C)c1ccncc1
• InChI: InChI=1S/C26H27N5O4/c1-16(18-6-5-7-20(12-18)35-4)28-26(33)21-13-19(29-23(32)15-34-3)14-22-24(21)31(2)25(30-22)17-8-10-27-11-9-17/h5-14,16H,15H2,1-4H3,(H,28,33)(H,29,32)/t16-/m1/s1
• InChIKey: PSAAWMJFGDUDJH-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.37157
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3760486
• LogD (pH = 7.4): 2.4110954
• Log P: 2.41156
• 摩尔折射率: 143.596 cm^3
• 极化性: 51.81575 Å^3
• 极化表面积: 107.37 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: 7
• 质子供体: 2
• Log P: 3.02
• LOG S: -5.52
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 6