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

• ChemBase编号: 580392
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCCOc1cnccc1)cc2NC(=O)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(n1C)c(NC(=O)C)cc(c2)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C26H27N5O4/c1-17(32)29-21-14-18(26(33)28-12-7-13-35-19-8-6-11-27-16-19)15-22-24(21)31(2)25(30-22)20-9-4-5-10-23(20)34-3/h4-6,8-11,14-16H,7,12-13H2,1-3H3,(H,28,33)(H,29,32)
• InChIKey: OEBUSTWAEKUVBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-acetamido-2-(2-methoxyphenyl)-1-methyl-N-[3-(pyridin-3-yloxy)propyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-acetamido-2-(2-methoxyphenyl)-1-methyl-N-[3-(pyridin-3-yloxy)propyl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-2-(2-methoxyphenyl)-1-methyl-N-[3-(3-pyridinyloxy)propyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.456531
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0647495
• LogD (pH = 7.4): 2.147487
• Log P: 2.1486428
• 摩尔折射率: 143.5288 cm^3
• 极化性: 51.80656 Å^3
• 极化表面积: 107.37 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: 2
• Log P: 3.43
• LOG S: -6.42
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 8