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

• ChemBase编号: 617883
• 分子式: C17H16FN3O4S
• 平均质量: 377.3900432
• 单一同位素质量: 377.08455523
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)c1cc2nc([nH]c2cc1)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H16FN3O4S/c18-12-2-4-13(5-3-12)26(24,25)8-7-19-17(23)11-1-6-14-15(9-11)21-16(10-22)20-14/h1-6,9,22H,7-8,10H2,(H,19,23)(H,20,21)
• InChIKey: NKBCLHRYNNKJQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.70459
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5646139
• LogD (pH = 7.4): 0.5762161
• Log P: 0.57655764
• 摩尔折射率: 92.8989 cm^3
• 极化性: 37.07245 Å^3
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.45
• LOG S: -2.34
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 6