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

• ChemBase编号: 346854
• 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)NC(Cc3ncccc3)C)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(n1CC)c(cc(c2)NC(=O)C)C(=O)NC(Cc1ccccn1)C
• InChI: InChI=1S/C27H29N5O3/c1-5-32-25-23(27(34)29-17(2)13-20-10-6-7-12-28-20)15-21(30-18(3)33)16-24(25)31-26(32)19-9-8-11-22(14-19)35-4/h6-12,14-17H,5,13H2,1-4H3,(H,29,34)(H,30,33)
• InChIKey: BNSZENYSXMESFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.560436
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1976452
• LogD (pH = 7.4): 3.2601404
• Log P: 3.2609742
• 摩尔折射率: 146.0684 cm^3
• 极化性: 52.973637 Å^3
• 极化表面积: 98.14 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: 2
• Log P: 4.04
• LOG S: -6.68
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6