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

• ChemBase编号: 414650
• 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)N(CCc3ncccc3)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(CCc1ccccn1)C
• InChI: InChI=1S/C27H29N5O3/c1-5-32-25-23(27(34)31(3)14-12-20-10-6-7-13-28-20)16-21(29-18(2)33)17-24(25)30-26(32)19-9-8-11-22(15-19)35-4/h6-11,13,15-17H,5,12,14H2,1-4H3,(H,29,33)
• InChIKey: VDACTNRKKIYAAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.591199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0046382
• LogD (pH = 7.4): 3.0672395
• Log P: 3.0680752
• 摩尔折射率: 146.5463 cm^3
• 极化性: 52.97358 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 3.25
• LOG S: -6.24
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6