N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-acetamido-1-ethyl-2-(3-methoxyphenyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 333692
• 分子式: C26H35N5O3
• 平均质量: 465.5878
• 单一同位素质量: 465.27399001
• SMILES: c1(n(c2c(C(=O)NCC(CN(C)C)(C)C)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(n1CC)c(cc(c2)NC(=O)C)C(=O)NCC(CN(C)C)(C)C
• InChI: InChI=1S/C26H35N5O3/c1-8-31-23-21(25(33)27-15-26(3,4)16-30(5)6)13-19(28-17(2)32)14-22(23)29-24(31)18-10-9-11-20(12-18)34-7/h9-14H,8,15-16H2,1-7H3,(H,27,33)(H,28,32)
• InChIKey: IQSZYMLQOQBDAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-acetamido-1-ethyl-2-(3-methoxyphenyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-6-acetamido-3-ethyl-2-(3-methoxyphenyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-2-(3-methoxyphenyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.552846
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2817278
• LogD (pH = 7.4): 1.155746
• Log P: 3.0693932
• 摩尔折射率: 146.6605 cm^3
• 极化性: 53.17467 Å^3
• 极化表面积: 88.49 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: 6
• 质子供体: 2
• Log P: 4.62
• LOG S: -4.83
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6