5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-methyl-N-[3-(piperidin-1-yl)propyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 368762
• 分子式: C28H37N5O3
• 平均质量: 491.62508
• 单一同位素质量: 491.28964007
• SMILES: c1(n(c2c(C(=O)N(CCCN3CCCCC3)C)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(n1CC)c(cc(c2)NC(=O)C)C(=O)N(CCCN1CCCCC1)C
• InChI: InChI=1S/C28H37N5O3/c1-5-33-26-24(28(35)31(3)13-10-16-32-14-7-6-8-15-32)18-22(29-20(2)34)19-25(26)30-27(33)21-11-9-12-23(17-21)36-4/h9,11-12,17-19H,5-8,10,13-16H2,1-4H3,(H,29,34)
• InChIKey: DBFSHPULGCEBNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-methyl-N-[3-(piperidin-1-yl)propyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-ethyl-2-(3-methoxyphenyl)-N-methyl-N-[3-(piperidin-1-yl)propyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-ethyl-2-(3-methoxyphenyl)-N-methyl-N-[3-(1-piperidinyl)propyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.591219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1084161
• LogD (pH = 7.4): 1.4376962
• Log P: 3.17176
• 摩尔折射率: 154.9399 cm^3
• 极化性: 56.129578 Å^3
• 极化表面积: 79.7 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: 6
• 质子供体: 1
• Log P: 4.62
• LOG S: -5.36
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7