N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide

• ChemBase编号: 351251
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: C(=O)(N(Cc1ccc(SC)cc1)CCO)CCc1ccc(cc1)O
• Canonical SMILES: OCCN(C(=O)CCc1ccc(cc1)O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H23NO3S/c1-24-18-9-4-16(5-10-18)14-20(12-13-21)19(23)11-6-15-2-7-17(22)8-3-15/h2-5,7-10,21-22H,6,11-14H2,1H3
• InChIKey: IIMRPSRRBQIVKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide
• 别名: N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)-N-[4-(methylthio)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.505264
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0549526
• LogD (pH = 7.4): 3.05162
• Log P: 3.0549953
• 摩尔折射率: 99.2269 cm^3
• 极化性: 38.28201 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.45
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8