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

• ChemBase编号: 332232
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: c1(n(c2c(C(=O)NCCCc3ccncc3)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(n1CC)c(cc(c2)NC(=O)C)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C27H29N5O3/c1-4-32-25-23(27(34)29-12-6-7-19-10-13-28-14-11-19)16-21(30-18(2)33)17-24(25)31-26(32)20-8-5-9-22(15-20)35-3/h5,8-11,13-17H,4,6-7,12H2,1-3H3,(H,29,34)(H,30,33)
• InChIKey: PTSBPBDBHJWRJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.553504
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1222625
• LogD (pH = 7.4): 3.2571402
• Log P: 3.2591443
• 摩尔折射率: 146.8284 cm^3
• 极化性: 52.973183 Å^3
• 极化表面积: 98.14 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: 2
• Log P: 4.12
• LOG S: -6.93
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7