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

• ChemBase编号: 340003
• 分子式: C19H16FN5O3
• 平均质量: 381.3604432
• 单一同位素质量: 381.12371762
• SMILES: n1c(noc1CN(C(=O)C1c2c(NC(=O)C1)ccc(c2)F)C)c1cnccc1
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N(Cc1onc(n1)c1cccnc1)C)F
• InChI: InChI=1S/C19H16FN5O3/c1-25(10-17-23-18(24-28-17)11-3-2-6-21-9-11)19(27)14-8-16(26)22-15-5-4-12(20)7-13(14)15/h2-7,9,14H,8,10H2,1H3,(H,22,26)
• InChIKey: UAULTAWMWIEAMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-methyl-2-oxo-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-methyl-2-oxo-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-methyl-2-oxo-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.478796
• LogD (pH = 7.4): 1.4844985
• Log P: 1.4845718
• 摩尔折射率: 110.0677 cm^3
• 极化性: 36.889294 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: 1.53
• LOG S: -3.29
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4