N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase编号: 346396
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: C(=O)(c1c(nccc1)SC)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1cccnc1SC)C
• InChI: InChI=1S/C15H22N2O3S/c1-17(10-15(11-18)5-8-20-9-6-15)14(19)12-4-3-7-16-13(12)21-2/h3-4,7,18H,5-6,8-11H2,1-2H3
• InChIKey: ZPCDUIGMPYJQAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-2-(methylthio)nicotinamide

理论计算性质

JChem

• Acid pKa: 15.062591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79498017
• LogD (pH = 7.4): 0.7952535
• Log P: 0.79525703
• 摩尔折射率: 85.3116 cm^3
• 极化性: 32.506798 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.83
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5