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

• ChemBase编号: 512274
• 分子式: C19H15N5O3
• 平均质量: 361.3541
• 单一同位素质量: 361.11748937
• SMILES: c1(nc(on1)CCNC(=O)c1c2c([nH]c(=O)c1)cccc2)c1ncccc1
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H15N5O3/c25-16-11-13(12-5-1-2-6-14(12)22-16)19(26)21-10-8-17-23-18(24-27-17)15-7-3-4-9-20-15/h1-7,9,11H,8,10H2,(H,21,26)(H,22,25)
• InChIKey: HNSGDLHZUKJSET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.359175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1578832
• LogD (pH = 7.4): 2.1578832
• Log P: 2.1578836
• 摩尔折射率: 110.1346 cm^3
• 极化性: 36.99467 Å^3
• 极化表面积: 110.01 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: 6
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.65
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 5