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

• ChemBase编号: 683538
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: C(=O)(c1c(nccc1)C)N(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cccnc1C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H20N2O2S/c1-13-16(4-3-9-18-13)17(21)19(10-11-20)12-14-5-7-15(22-2)8-6-14/h3-9,20H,10-12H2,1-2H3
• InChIKey: DZAMVPFNSILCHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8031698
• LogD (pH = 7.4): 1.8469344
• Log P: 1.8475243
• 摩尔折射率: 91.0282 cm^3
• 极化性: 34.645897 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.46
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6