N-(1-hydroxybutan-2-yl)-2-(methylsulfanyl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 741750
• 分子式: C16H20N2O2S2
• 平均质量: 336.4722
• 单一同位素质量: 336.09661989
• SMILES: C(=O)(c1c(nccc1)SC)N(Cc1sccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cccnc1SC)Cc1cccs1)CO
• InChI: InChI=1S/C16H20N2O2S2/c1-3-12(11-19)18(10-13-6-5-9-22-13)16(20)14-7-4-8-17-15(14)21-2/h4-9,12,19H,3,10-11H2,1-2H3
• InChIKey: CEWSHXIBDAZDNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-2-(methylsulfanyl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-2-(methylsulfanyl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-2-(methylthio)-N-(2-thienylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 15.093708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1623173
• LogD (pH = 7.4): 3.162587
• Log P: 3.1625903
• 摩尔折射率: 92.5829 cm^3
• 极化性: 35.253613 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.1
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7