5-methanesulfonamido-N-methyl-1-(2-phenylethyl)-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 485564
• 分子式: C23H24N4O3S2
• 平均质量: 468.59166
• 单一同位素质量: 468.12898265
• SMILES: c1(C(=O)N(Cc2cscc2)C)c2c(ncn2CCc2ccccc2)cc(NS(=O)(=O)C)c1
• Canonical SMILES: CN(C(=O)c1cc(cc2c1n(CCc1ccccc1)cn2)NS(=O)(=O)C)Cc1cscc1
• InChI: InChI=1S/C23H24N4O3S2/c1-26(14-18-9-11-31-15-18)23(28)20-12-19(25-32(2,29)30)13-21-22(20)27(16-24-21)10-8-17-6-4-3-5-7-17/h3-7,9,11-13,15-16,25H,8,10,14H2,1-2H3
• InChIKey: HOOPESSJLNTUJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.194844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4486778
• LogD (pH = 7.4): 2.6087148
• Log P: 2.6723611
• 摩尔折射率: 126.5062 cm^3
• 极化性: 49.67135 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: 3.54
• LOG S: -4.74
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7