4-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)-N-methylbenzene-1-sulfonamide

• ChemBase编号: 440729
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2cc(OCC)ccc2)CCO)cc1)NC
• Canonical SMILES: OCCN(Cc1cccc(c1)OCC)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C19H26N2O4S/c1-3-25-18-6-4-5-17(13-18)15-21(11-12-22)14-16-7-9-19(10-8-16)26(23,24)20-2/h4-10,13,20,22H,3,11-12,14-15H2,1-2H3
• InChIKey: HASMJFMHONRJEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.1772995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.29301202
• LogD (pH = 7.4): 1.4356846
• Log P: 1.9778572
• 摩尔折射率: 103.772 cm^3
• 极化性: 40.901184 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.0
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9