1-benzyl-N-[2-(3-chlorophenyl)ethyl]-5-methanesulfonamido-2-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 332084
• 分子式: C25H25ClN4O3S
• 平均质量: 497.009
• 单一同位素质量: 496.13358936
• SMILES: n1(c2c(C(=O)NCCc3cc(Cl)ccc3)cc(NS(=O)(=O)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: Clc1cccc(c1)CCNC(=O)c1cc(cc2c1n(Cc1ccccc1)c(n2)C)NS(=O)(=O)C
• InChI: InChI=1S/C25H25ClN4O3S/c1-17-28-23-15-21(29-34(2,32)33)14-22(24(23)30(17)16-19-7-4-3-5-8-19)25(31)27-12-11-18-9-6-10-20(26)13-18/h3-10,13-15,29H,11-12,16H2,1-2H3,(H,27,31)
• InChIKey: KIQSIQCNJCRJKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.207621
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8402917
• LogD (pH = 7.4): 3.3144493
• Log P: 3.3953524
• 摩尔折射率: 133.7492 cm^3
• 极化性: 52.88001 Å^3
• 极化表面积: 93.09 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: 2
• Log P: 4.98
• LOG S: -7.72
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7