N-(dicyclopropylmethyl)-5-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 377066
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: c1(C(=O)N(C(C2CC2)C2CC2)C)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(C(C1CC1)C1CC1)C)CCc1ccccc1
• InChI: InChI=1S/C27H32N4O3/c1-30(25(19-8-9-19)20-10-11-20)27(33)22-14-21(29-24(32)16-34-2)15-23-26(22)31(17-28-23)13-12-18-6-4-3-5-7-18/h3-7,14-15,17,19-20,25H,8-13,16H2,1-2H3,(H,29,32)
• InChIKey: VMSWAEQQODTWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-5-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-(dicyclopropylmethyl)-6-(2-methoxyacetamido)-N-methyl-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• 别名: N-(dicyclopropylmethyl)-5-[(methoxyacetyl)amino]-N-methyl-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.374275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.411338
• LogD (pH = 7.4): 3.477875
• Log P: 3.4788172
• 摩尔折射率: 132.9752 cm^3
• 极化性: 51.289845 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.43
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9