N-{2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 644734
• 分子式: C17H16ClN5O2
• 平均质量: 357.79424
• 单一同位素质量: 357.09925246
• SMILES: n1c(noc1CCNC(=O)c1cc(ncc1)NC)c1ccc(cc1)Cl
• Canonical SMILES: CNc1nccc(c1)C(=O)NCCc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H16ClN5O2/c1-19-14-10-12(6-8-20-14)17(24)21-9-7-15-22-16(23-25-15)11-2-4-13(18)5-3-11/h2-6,8,10H,7,9H2,1H3,(H,19,20)(H,21,24)
• InChIKey: KQKNEXNFOIOFGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.333165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6601126
• LogD (pH = 7.4): 2.7572534
• Log P: 2.7586515
• 摩尔折射率: 107.8545 cm^3
• 极化性: 35.81892 Å^3
• 极化表面积: 92.94 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: 2
• Log P: 2.67
• LOG S: -4.09
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6