N-methyl-2-(methylsulfanyl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 565062
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: n1c(noc1CN(C(=O)c1c(nccc1)SC)C)c1ncccc1
• Canonical SMILES: CSc1ncccc1C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C16H15N5O2S/c1-21(16(22)11-6-5-9-18-15(11)24-2)10-13-19-14(20-23-13)12-7-3-4-8-17-12/h3-9H,10H2,1-2H3
• InChIKey: UAXVGFUHSWIHIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylsulfanyl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-(methylsulfanyl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridine-3-carboxamide
• 别名: N-methyl-2-(methylthio)-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}nicotinamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.493311
• LogD (pH = 7.4): 2.4935856
• Log P: 2.493589
• 摩尔折射率: 103.2832 cm^3
• 极化性: 34.968437 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 1.17
• LOG S: -2.69
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0