N-(2-hydroxyethyl)-2-(2-methoxyphenyl)-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide

• ChemBase编号: 371100
• 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)Cc1c(OC)cccc1
• Canonical SMILES: OCCN(C(=O)Cc1ccccc1OC)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H23NO3S/c1-23-18-6-4-3-5-16(18)13-19(22)20(11-12-21)14-15-7-9-17(24-2)10-8-15/h3-10,21H,11-14H2,1-2H3
• InChIKey: NUHYBTISLYMOJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7563205
• LogD (pH = 7.4): 2.7563207
• Log P: 2.7563207
• 摩尔折射率: 99.1082 cm^3
• 极化性: 38.353138 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.85
• LOG S: -4.15
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8