4-acetamido-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}benzamide

• ChemBase编号: 313416
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: C(=O)(N(Cc1ccc(SC)cc1)CCO)c1ccc(NC(=O)C)cc1
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)NC(=O)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H22N2O3S/c1-14(23)20-17-7-5-16(6-8-17)19(24)21(11-12-22)13-15-3-9-18(25-2)10-4-15/h3-10,22H,11-13H2,1-2H3,(H,20,23)
• InChIKey: WXDBDYSYJJSNQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.748473
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1715367
• LogD (pH = 7.4): 2.1715367
• Log P: 2.171537
• 摩尔折射率: 103.4566 cm^3
• 极化性: 38.657974 Å^3

Provided by Chembridge

• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.85