ethyl 1-[2-ethyl-7-(2-methoxybenzamido)-1-methyl-1H-1,3-benzodiazole-5-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 389021
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: n1c(n(c2c1cc(C(=O)N1CC(C(=O)OCC)CCC1)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cc(NC(=O)c2ccccc2OC)c2c(c1)nc(n2C)CC
• InChI: InChI=1S/C27H32N4O5/c1-5-23-28-20-14-18(26(33)31-13-9-10-17(16-31)27(34)36-6-2)15-21(24(20)30(23)3)29-25(32)19-11-7-8-12-22(19)35-4/h7-8,11-12,14-15,17H,5-6,9-10,13,16H2,1-4H3,(H,29,32)
• InChIKey: HMSIBNNHNDIHDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-ethyl-7-(2-methoxybenzamido)-1-methyl-1H-1,3-benzodiazole-5-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-ethyl-7-(2-methoxybenzamido)-1-methyl-1,3-benzodiazole-5-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 1-({2-ethyl-7-[(2-methoxybenzoyl)amino]-1-methyl-1H-benzimidazol-5-yl}carbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.423311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0627394
• LogD (pH = 7.4): 3.2672775
• Log P: 3.2707067
• 摩尔折射率: 137.5469 cm^3
• 极化性: 52.75012 Å^3
• 极化表面积: 102.76 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: 1
• Log P: 3.88
• LOG S: -6.55
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 4