N-{5-[2-(2-hydroxyethyl)-4-methyl-1H-1,3-benzodiazol-1-yl]pyridin-2-yl}methanesulfonamide

• ChemBase编号: 865023
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: n1c(n(c2c1c(ccc2)C)c1cnc(NS(=O)(=O)C)cc1)CCO
• Canonical SMILES: OCCc1nc2c(n1c1ccc(nc1)NS(=O)(=O)C)cccc2C
• InChI: InChI=1S/C16H18N4O3S/c1-11-4-3-5-13-16(11)18-15(8-9-21)20(13)12-6-7-14(17-10-12)19-24(2,22)23/h3-7,10,21H,8-9H2,1-2H3,(H,17,19)
• InChIKey: UVHOOXHRLAUQND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[2-(2-hydroxyethyl)-4-methyl-1H-1,3-benzodiazol-1-yl]pyridin-2-yl}methanesulfonamide
• IUPAC传统名: N-{5-[2-(2-hydroxyethyl)-4-methyl-1,3-benzodiazol-1-yl]pyridin-2-yl}methanesulfonamide
• 别名: N-{5-[2-(2-hydroxyethyl)-4-methyl-1H-benzimidazol-1-yl]pyridin-2-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 8.5236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.51858544
• LogD (pH = 7.4): 0.9095228
• Log P: 0.9473136
• 摩尔折射率: 100.6854 cm^3
• 极化性: 37.14946 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.58
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 4