N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]quinoline-2-carboxamide

• ChemBase编号: 598743
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: n1c(noc1CCNC(=O)c1nc2c(cc1)cccc2)C1CC1
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C17H16N4O2/c22-17(14-8-7-11-3-1-2-4-13(11)19-14)18-10-9-15-20-16(21-23-15)12-5-6-12/h1-4,7-8,12H,5-6,9-10H2,(H,18,22)
• InChIKey: BLDYASUZVCPKKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]quinoline-2-carboxamide
• IUPAC传统名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]quinoline-2-carboxamide
• 别名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]quinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.010059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6584246
• LogD (pH = 7.4): 2.6584291
• Log P: 2.6584291
• 摩尔折射率: 84.8611 cm^3
• 极化性: 32.8821 Å^3
• 极化表面积: 80.91 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: 1
• Log P: 0.98
• LOG S: -2.29
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5