4-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 594811
• 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(Cc2ccc(cc2)C)CCOC)cc1)NC
• Canonical SMILES: COCCN(Cc1ccc(cc1)C)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C19H26N2O3S/c1-16-4-6-17(7-5-16)14-21(12-13-24-3)15-18-8-10-19(11-9-18)25(22,23)20-2/h4-11,20H,12-15H2,1-3H3
• InChIKey: NEIAEAKUTCGERZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.178735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43977344
• LogD (pH = 7.4): 2.2062812
• Log P: 2.9352684
• 摩尔折射率: 102.3526 cm^3
• 极化性: 40.216995 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.08
• LOG S: -3.46
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8