N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 767074
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: c1(n(c2c(C(=O)N(CC3Oc4c(C3)cccc4)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(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C29H30N4O4/c1-5-33-27-24(29(35)32(3)17-23-13-19-9-6-7-12-26(19)37-23)15-21(30-18(2)34)16-25(27)31-28(33)20-10-8-11-22(14-20)36-4/h6-12,14-16,23H,5,13,17H2,1-4H3,(H,30,34)
• InChIKey: CXHVJXUFHIYYOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-6-acetamido-3-ethyl-2-(3-methoxyphenyl)-N-methyl-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-2-(3-methoxyphenyl)-N-methyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.591162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9671032
• LogD (pH = 7.4): 3.9862447
• Log P: 3.986495
• 摩尔折射率: 153.4454 cm^3
• 极化性: 55.65797 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.93
• LOG S: -6.91
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5