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

• ChemBase编号: 369933
• 分子式: C19H15N5O3
• 平均质量: 361.3541
• 单一同位素质量: 361.11748937
• SMILES: c1(C(=O)N(Cc2nc(no2)c2cnccc2)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C19H15N5O3/c1-24(11-17-22-18(23-27-17)12-5-4-8-20-10-12)19(26)14-9-16(25)21-15-7-3-2-6-13(14)15/h2-10H,11H2,1H3,(H,21,25)
• InChIKey: KLRIBULWWUWDAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.376809
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8098009
• LogD (pH = 7.4): 1.8155032
• Log P: 1.815577
• 摩尔折射率: 110.7039 cm^3
• 极化性: 36.98596 Å^3
• 极化表面积: 101.22 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: 1
• Log P: 1.35
• LOG S: -2.99
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 4