5-methanesulfonamido-N-methyl-N-[(4-methylphenyl)methyl]-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 313328
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: c1(C(=O)N(Cc2ccc(cc2)C)C)c2c(ncn2CCc2ccccc2)cc(NS(=O)(=O)C)c1
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)c1cc(cc2c1n(CCc1ccccc1)cn2)NS(=O)(=O)C)C
• InChI: InChI=1S/C26H28N4O3S/c1-19-9-11-21(12-10-19)17-29(2)26(31)23-15-22(28-34(3,32)33)16-24-25(23)30(18-27-24)14-13-20-7-5-4-6-8-20/h4-12,15-16,18,28H,13-14,17H2,1-3H3
• InChIKey: KBKNZSFKBVSQSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.194846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1816497
• LogD (pH = 7.4): 3.341694
• Log P: 3.4053404
• 摩尔折射率: 134.4416 cm^3
• 极化性: 52.782692 Å^3
• 极化表面积: 84.3 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: 5
• 质子供体: 1
• Log P: 4.4
• LOG S: -5.32
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7