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

• ChemBase编号: 372875
• 分子式: C20H17FN4O3
• 平均质量: 380.3723832
• 单一同位素质量: 380.12846864
• SMILES: n1c(noc1c1ccccc1)CN(C(=O)C1c2c(NC(=O)C1)ccc(c2)F)C
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N(Cc1noc(n1)c1ccccc1)C)F
• InChI: InChI=1S/C20H17FN4O3/c1-25(11-17-23-19(28-24-17)12-5-3-2-4-6-12)20(27)15-10-18(26)22-16-8-7-13(21)9-14(15)16/h2-9,15H,10-11H2,1H3,(H,22,26)
• InChIKey: VTCGJMOJDUIRLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.718339
• LogD (pH = 7.4): 2.718339
• Log P: 2.718339
• 摩尔折射率: 112.0988 cm^3
• 极化性: 37.742725 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.92
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4