N-methyl-2-(methylsulfanyl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 732288
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: C(=O)(c1c(nccc1)SC)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CSc1ncccc1C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C17H16N4O2S/c1-21(17(22)14-6-4-8-19-16(14)24-2)11-13-9-15(20-23-13)12-5-3-7-18-10-12/h3-10H,11H2,1-2H3
• InChIKey: DVWOFRHTZIVLCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylsulfanyl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-(methylsulfanyl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyridine-3-carboxamide
• 别名: N-methyl-2-(methylthio)-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0843737
• LogD (pH = 7.4): 2.1004536
• Log P: 2.1006634
• 摩尔折射率: 94.3847 cm^3
• 极化性: 36.48277 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.02
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5