N-methyl-2-[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethane-1-sulfonamide

• ChemBase编号: 685724
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: S(=O)(=O)(CCNCc1c(OCC(=C)C)cccc1)NC
• Canonical SMILES: CNS(=O)(=O)CCNCc1ccccc1OCC(=C)C
• InChI: InChI=1S/C14H22N2O3S/c1-12(2)11-19-14-7-5-4-6-13(14)10-16-8-9-20(17,18)15-3/h4-7,15-16H,1,8-11H2,2-3H3
• InChIKey: FVBOOXSMTBLISL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethane-1-sulfonamide
• IUPAC传统名: N-methyl-2-[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethanesulfonamide
• 别名: N-methyl-2-({2-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.685506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2070045
• LogD (pH = 7.4): 0.49671328
• Log P: 1.0176253
• 摩尔折射率: 80.3323 cm^3
• 极化性: 32.329567 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -2.19
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8