N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide

• ChemBase编号: 696239
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNS(=O)(=O)c1c(C)noc1C)Cc1ccccc1
• InChI: InChI=1S/C19H22N4O3S/c1-14-18(15(2)26-22-14)27(24,25)21-12-17-10-7-11-20-19(17)23(3)13-16-8-5-4-6-9-16/h4-11,21H,12-13H2,1-3H3
• InChIKey: PTHRQNGGPREQKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• 别名: N-({2-[benzyl(methyl)amino]-3-pyridinyl}methyl)-3,5-dimethyl-4-isoxazolesulfonamide

理论计算性质

JChem

• Acid pKa: 8.347616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7471539
• LogD (pH = 7.4): 2.3677068
• Log P: 2.4322047
• 摩尔折射率: 106.1062 cm^3
• 极化性: 40.0918 Å^3
• 极化表面积: 88.33 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: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.09
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6