2-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}amino)-N-methylethane-1-sulfonamide

• ChemBase编号: 728767
• 分子式: C14H24N2O3S
• 平均质量: 300.41696
• 单一同位素质量: 300.15076364
• SMILES: S(=O)(=O)(CCNCc1c(c(c(cc1C)C)CO)C)NC
• Canonical SMILES: OCc1c(C)cc(c(c1C)CNCCS(=O)(=O)NC)C
• InChI: InChI=1S/C14H24N2O3S/c1-10-7-11(2)14(9-17)12(3)13(10)8-16-5-6-20(18,19)15-4/h7,15-17H,5-6,8-9H2,1-4H3
• InChIKey: KPZUZLYYKLUQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}amino)-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}amino)-N-methylethanesulfonamide
• 别名: 2-{[3-(hydroxymethyl)-2,4,6-trimethylbenzyl]amino}-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.686089
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7786443
• LogD (pH = 7.4): -0.08473748
• Log P: 0.97359985
• 摩尔折射率: 82.3639 cm^3
• 极化性: 32.284313 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 3
• Log P: 1.35
• LOG S: -1.53
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6