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

• ChemBase编号: 453765
• 分子式: C13H15ClN4O3
• 平均质量: 310.7362
• 单一同位素质量: 310.08326804
• SMILES: n1c(onc1COC)CN(C(=O)c1c(Cl)cncc1)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1ccncc1Cl)CC
• InChI: InChI=1S/C13H15ClN4O3/c1-3-18(7-12-16-11(8-20-2)17-21-12)13(19)9-4-5-15-6-10(9)14/h4-6H,3,7-8H2,1-2H3
• InChIKey: FLOMMYKWOAKANX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.89726406
• LogD (pH = 7.4): 0.8973439
• Log P: 0.8973449
• 摩尔折射率: 77.9598 cm^3
• 极化性: 28.922338 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 0.1
• LOG S: -2.86
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6