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

• ChemBase编号: 326548
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: c12ncn(c1c(NC(=O)C)cc(C(=O)N(Cc1cc(c(cc1)OC)OC)C)c2)CCc1ncccc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)c1cc(NC(=O)C)c2c(c1)ncn2CCc1ccccn1)C
• InChI: InChI=1S/C27H29N5O4/c1-18(33)30-23-15-20(27(34)31(2)16-19-8-9-24(35-3)25(13-19)36-4)14-22-26(23)32(17-29-22)12-10-21-7-5-6-11-28-21/h5-9,11,13-15,17H,10,12,16H2,1-4H3,(H,30,33)
• InChIKey: BGIWPVRJOWHFTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44866
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9290216
• LogD (pH = 7.4): 2.2479534
• Log P: 2.2532988
• 摩尔折射率: 137.7719 cm^3
• 极化性: 52.893 Å^3
• 极化表面积: 98.58 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: 7
• 质子供体: 1
• Log P: 2.46
• LOG S: -5.3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7