4-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 356379
• 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(CC(CO)C)Cc2ccccc2)cc1)NC
• Canonical SMILES: OCC(CN(Cc1ccccc1)Cc1ccc(cc1)S(=O)(=O)NC)C
• InChI: InChI=1S/C19H26N2O3S/c1-16(15-22)12-21(13-17-6-4-3-5-7-17)14-18-8-10-19(11-9-18)25(23,24)20-2/h3-11,16,20,22H,12-15H2,1-2H3
• InChIKey: NRDIJZVOYBGAGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}-N-methylbenzenesulfonamide
• 别名: 4-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.62320375
• LogD (pH = 7.4): 1.1111284
• Log P: 2.1531549
• 摩尔折射率: 101.842 cm^3
• 极化性: 40.2217 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 10.186902
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 2.68
• LOG S: -3.12
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4