4-({ethyl[(4-ethylphenyl)methyl]amino}methyl)-N-methylbenzene-1-sulfonamide

• ChemBase编号: 313351
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2ccc(cc2)CC)CC)cc1)NC
• Canonical SMILES: CCN(Cc1ccc(cc1)CC)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C19H26N2O2S/c1-4-16-6-8-17(9-7-16)14-21(5-2)15-18-10-12-19(13-11-18)24(22,23)20-3/h6-13,20H,4-5,14-15H2,1-3H3
• InChIKey: HUNIJEIOTJVRBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({ethyl[(4-ethylphenyl)methyl]amino}methyl)-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-({ethyl[(4-ethylphenyl)methyl]amino}methyl)-N-methylbenzenesulfonamide
• 别名: 4-{[ethyl(4-ethylbenzyl)amino]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.185959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8700394
• LogD (pH = 7.4): 2.6118515
• Log P: 3.628844
• 摩尔折射率: 100.6587 cm^3
• 极化性: 39.53126 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.2
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7