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

• ChemBase编号: 633310
• 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)CCOc1ccccc1
• Canonical SMILES: OCCN(C(=O)CCOc1ccccc1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H23NO3S/c1-24-18-9-7-16(8-10-18)15-20(12-13-21)19(22)11-14-23-17-5-3-2-4-6-17/h2-10,21H,11-15H2,1H3
• InChIKey: WFUYTBYBHZHKML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8335683
• LogD (pH = 7.4): 2.8335683
• Log P: 2.8335683
• 摩尔折射率: 98.5846 cm^3
• 极化性: 38.356785 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.77
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 9