4-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)-N-methylbenzene-1-sulfonamide

• ChemBase编号: 415491
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: S(=O)(=O)(c1ccc(CN(CCOc2c(cc(cc2)C)C)C)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN(CCOc1ccc(cc1C)C)C
• InChI: InChI=1S/C19H26N2O3S/c1-15-5-10-19(16(2)13-15)24-12-11-21(4)14-17-6-8-18(9-7-17)25(22,23)20-3/h5-10,13,20H,11-12,14H2,1-4H3
• InChIKey: AELKAYHKZVPJPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)-N-methylbenzenesulfonamide
• 别名: 4-{[[2-(2,4-dimethylphenoxy)ethyl](methyl)amino]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.180475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7594799
• LogD (pH = 7.4): 2.5328565
• Log P: 3.3235512
• 摩尔折射率: 102.2899 cm^3
• 极化性: 40.127785 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.07
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7