2-(hydroxymethyl)-N-[3-(4-methylbenzenesulfonamido)propyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 466281
• 分子式: C19H22N4O4S
• 平均质量: 402.46738
• 单一同位素质量: 402.1361762
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)c1cc2nc([nH]c2cc1)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H22N4O4S/c1-13-3-6-15(7-4-13)28(26,27)21-10-2-9-20-19(25)14-5-8-16-17(11-14)23-18(12-24)22-16/h3-8,11,21,24H,2,9-10,12H2,1H3,(H,20,25)(H,22,23)
• InChIKey: YNTSGDZCIYBNPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-[3-(4-methylbenzenesulfonamido)propyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-[3-(4-methylbenzenesulfonamido)propyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-(hydroxymethyl)-N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)-1H-benzimidazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 4
• Log P: 1.05
• LOG S: -3.03
• 极化表面积: 124.18 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5

JChem

• LogD (pH = 5.5): 0.8324764
• LogD (pH = 7.4): 0.84372324
• Log P: 0.8444459
• 摩尔折射率: 106.1367 cm^3
• 极化性: 42.10652 Å^3
• 极化表面积: 124.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.227889
• 质子受体: 5
• 质子供体: 4