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

• ChemBase编号: 530684
• 分子式: C14H17ClN4O2
• 平均质量: 308.76338
• 单一同位素质量: 308.10400348
• SMILES: C(=O)(c1c(Cl)cncc1)N(Cc1nc(on1)CCC)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1ccncc1Cl)CC
• InChI: InChI=1S/C14H17ClN4O2/c1-3-5-13-17-12(18-21-13)9-19(4-2)14(20)10-6-7-16-8-11(10)15/h6-8H,3-5,9H2,1-2H3
• InChIKey: RMIABUWVLQOBGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: 3-chloro-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-4-carboxamide
• 别名: 3-chloro-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1960428
• LogD (pH = 7.4): 2.196123
• Log P: 2.1961238
• 摩尔折射率: 80.7343 cm^3
• 极化性: 29.928288 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.86
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6