3-{[(4-methanesulfonylphenyl)methyl](methyl)amino}-N-methylbutanamide

• ChemBase编号: 789289
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: S(=O)(=O)(c1ccc(CN(C(CC(=O)NC)C)C)cc1)C
• Canonical SMILES: CNC(=O)CC(N(Cc1ccc(cc1)S(=O)(=O)C)C)C
• InChI: InChI=1S/C14H22N2O3S/c1-11(9-14(17)15-2)16(3)10-12-5-7-13(8-6-12)20(4,18)19/h5-8,11H,9-10H2,1-4H3,(H,15,17)
• InChIKey: GYMXUQBQMDWNFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-methanesulfonylphenyl)methyl](methyl)amino}-N-methylbutanamide
• IUPAC传统名: 3-{[(4-methanesulfonylphenyl)methyl](methyl)amino}-N-methylbutanamide
• 别名: N-methyl-3-{methyl[4-(methylsulfonyl)benzyl]amino}butanamide

理论计算性质

JChem

• Acid pKa: 15.450358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5015419
• LogD (pH = 7.4): 0.046459235
• Log P: 0.30325565
• 摩尔折射率: 80.526 cm^3
• 极化性: 31.934563 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 0.09
• LOG S: -2.76
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6