5-chloro-N-methyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyridine-2-carboxamide

• ChemBase编号: 431541
• 分子式: C14H17ClN4O2
• 平均质量: 308.76338
• 单一同位素质量: 308.10400348
• SMILES: n1c(onc1CCN(C(=O)c1ncc(cc1)Cl)C)C(C)C
• Canonical SMILES: Clc1ccc(nc1)C(=O)N(CCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C14H17ClN4O2/c1-9(2)13-17-12(18-21-13)6-7-19(3)14(20)11-5-4-10(15)8-16-11/h4-5,8-9H,6-7H2,1-3H3
• InChIKey: HRBXUPYISQWMGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-methyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyridine-2-carboxamide
• IUPAC传统名: 5-chloro-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylpyridine-2-carboxamide
• 别名: 5-chloro-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylpyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5406554
• LogD (pH = 7.4): 2.5406556
• Log P: 2.5406556
• 摩尔折射率: 80.2866 cm^3
• 极化性: 29.920345 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: 1.31
• LOG S: -2.57
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5