4-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 672542
• 分子式: C18H24N2O3S2
• 平均质量: 380.52476
• 单一同位素质量: 380.12283464
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2ccc(SC)cc2)CCO)cc1)NC
• Canonical SMILES: OCCN(Cc1ccc(cc1)SC)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C18H24N2O3S2/c1-19-25(22,23)18-9-5-16(6-10-18)14-20(11-12-21)13-15-3-7-17(24-2)8-4-15/h3-10,19,21H,11-14H2,1-2H3
• InChIKey: GSBBCANECXUVKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-N-methylbenzenesulfonamide
• 别名: 4-({(2-hydroxyethyl)[4-(methylthio)benzyl]amino}methyl)-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.177831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.03655169
• LogD (pH = 7.4): 1.7859541
• Log P: 2.4069376
• 摩尔折射率: 105.3191 cm^3
• 极化性: 41.422237 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.11
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8