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

• ChemBase编号: 849685
• 分子式: C23H24N4O3S2
• 平均质量: 468.59166
• 单一同位素质量: 468.12898265
• SMILES: n1(c2c(C(=O)NCCc3sccc3)cc(NS(=O)(=O)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: O=C(c1cc(cc2c1n(Cc1ccccc1)c(n2)C)NS(=O)(=O)C)NCCc1cccs1
• InChI: InChI=1S/C23H24N4O3S2/c1-16-25-21-14-18(26-32(2,29)30)13-20(23(28)24-11-10-19-9-6-12-31-19)22(21)27(16)15-17-7-4-3-5-8-17/h3-9,12-14,26H,10-11,15H2,1-2H3,(H,24,28)
• InChIKey: QTOWLPNGFBFMNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.207618
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1491413
• LogD (pH = 7.4): 2.6232867
• Log P: 2.704189
• 摩尔折射率: 125.9447 cm^3
• 极化性: 49.671993 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: 4.15
• LOG S: -6.95
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7