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

• ChemBase编号: 491404
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: c1(n(c2c(n1)cc(C(=O)N[C@@H](c1ccc(cc1)OC)C)cc2NC(=O)COC)C)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1cccnc1)C(=O)N[C@@H](c1ccc(cc1)OC)C
• InChI: InChI=1S/C26H27N5O4/c1-16(17-7-9-20(35-4)10-8-17)28-26(33)19-12-21(29-23(32)15-34-3)24-22(13-19)30-25(31(24)2)18-6-5-11-27-14-18/h5-14,16H,15H2,1-4H3,(H,28,33)(H,29,32)/t16-/m1/s1
• InChIKey: LVTGDMSQLDHJPD-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.3822567
• LogD (pH = 7.4): 2.411149
• Log P: 2.41156
• 摩尔折射率: 143.596 cm^3
• 极化性: 51.817566 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
• Acid pKa: 11.536791
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: 3.02
• LOG S: -5.83
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7