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

• ChemBase编号: 856346
• 分子式: C28H28N4O4
• 平均质量: 484.54632
• 单一同位素质量: 484.2110554
• SMILES: c1(n(c2c(n1)cc(C(=O)N(CC1Oc3c(C1)cccc3)C)cc2NC(=O)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(n1C)c(NC(=O)C)cc(c2)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C28H28N4O4/c1-17(33)29-22-14-19(28(34)31(2)16-20-13-18-9-5-7-11-24(18)36-20)15-23-26(22)32(3)27(30-23)21-10-6-8-12-25(21)35-4/h5-12,14-15,20H,13,16H2,1-4H3,(H,29,33)
• InChIKey: VYHYBMQQWWMXAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.461524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.616148
• LogD (pH = 7.4): 3.6295102
• Log P: 3.629687
• 摩尔折射率: 148.6968 cm^3
• 极化性: 53.81793 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.85
• LOG S: -7.21
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5