2-ethyl-N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}-7-(2-methoxybenzamido)-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 694540
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: n1c(n(c2c1cc(C(=O)NCC1CCN(CC1)CCO)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: OCCN1CCC(CC1)CNC(=O)c1cc(NC(=O)c2ccccc2OC)c2c(c1)nc(n2C)CC
• InChI: InChI=1S/C27H35N5O4/c1-4-24-29-21-15-19(26(34)28-17-18-9-11-32(12-10-18)13-14-33)16-22(25(21)31(24)2)30-27(35)20-7-5-6-8-23(20)36-3/h5-8,15-16,18,33H,4,9-14,17H2,1-3H3,(H,28,34)(H,30,35)
• InChIKey: QKVNBXAQKXQFTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}-7-(2-methoxybenzamido)-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}-7-(2-methoxybenzamido)-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: 2-ethyl-N-{[1-(2-hydroxyethyl)-4-piperidinyl]methyl}-7-[(2-methoxybenzoyl)amino]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.427044
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2559421
• LogD (pH = 7.4): 0.5873887
• Log P: 2.1126153
• 摩尔折射率: 141.466 cm^3
• 极化性: 54.123466 Å^3
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 2.77
• LOG S: -4.96
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 7