2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 370891
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: n1c(n(c2c1cc(C(=O)N(CC1CCN(CC1)C)C)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: CCc1nc2c(n1C)c(cc(c2)C(=O)N(CC1CCN(CC1)C)C)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C27H35N5O3/c1-6-24-28-21-15-19(27(34)31(3)17-18-11-13-30(2)14-12-18)16-22(25(21)32(24)4)29-26(33)20-9-7-8-10-23(20)35-5/h7-10,15-16,18H,6,11-14,17H2,1-5H3,(H,29,33)
• InChIKey: LXVBIMIUILXZFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.424971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.359498
• LogD (pH = 7.4): 1.4606664
• Log P: 3.0263934
• 摩尔折射率: 140.0704 cm^3
• 极化性: 53.50445 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.02
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5