N,1-dimethyl-2-oxo-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 728447
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: CN(C(=O)c1cc(=O)n(c2c1cccc2)C)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H17N5O3/c1-24(12-17-22-19(23-28-17)15-8-5-6-10-21-15)20(27)14-11-18(26)25(2)16-9-4-3-7-13(14)16/h3-11H,12H2,1-2H3
• InChIKey: QLZNJNLESVSOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-2-oxo-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N,1-dimethyl-2-oxo-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-4-carboxamide
• 别名: N,1-dimethyl-2-oxo-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.04337
• LogD (pH = 7.4): 2.0433702
• Log P: 2.0433702
• 摩尔折射率: 113.4478 cm^3
• 极化性: 38.82981 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.98
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 4