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

• ChemBase编号: 497567
• 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(CCOc2c(OCC)cccc2)C)cc1)NC
• Canonical SMILES: CCOc1ccccc1OCCN(Cc1ccc(cc1)S(=O)(=O)NC)C
• InChI: InChI=1S/C19H26N2O4S/c1-4-24-18-7-5-6-8-19(18)25-14-13-21(3)15-16-9-11-17(12-10-16)26(22,23)20-2/h5-12,20H,4,13-15H2,1-3H3
• InChIKey: CTFIYEZGCFKFKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.17956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0070785205
• LogD (pH = 7.4): 1.7794125
• Log P: 2.5875356
• 摩尔折射率: 103.4193 cm^3
• 极化性: 40.96288 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 3.06
• LOG S: -3.57
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9