N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 631134
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(c(=O)c2c([nH]c1)c(ccc2)C)C(=O)NCCc1nc(no1)C1CC1
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2C)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C18H18N4O3/c1-10-3-2-4-12-15(10)20-9-13(16(12)23)18(24)19-8-7-14-21-17(22-25-14)11-5-6-11/h2-4,9,11H,5-8H2,1H3,(H,19,24)(H,20,23)
• InChIKey: HHQADFHYGRECQF-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]-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-8-methyl-4-oxo-1H-quinoline-3-carboxamide
• 别名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.6785223
• LogD (pH = 7.4): 2.6070216
• Log P: 2.6795251
• 摩尔折射率: 94.1318 cm^3
• 极化性: 34.036606 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.122516
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 1.61
• LOG S: -3.04
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5