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

• ChemBase编号: 790257
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: C1(C(=O)N(Cc2noc(c2)C(C)C)C)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N(Cc1noc(c1)C(C)C)C)F
• InChI: InChI=1S/C18H20FN3O3/c1-10(2)16-7-12(21-25-16)9-22(3)18(24)14-8-17(23)20-15-5-4-11(19)6-13(14)15/h4-7,10,14H,8-9H2,1-3H3,(H,20,23)
• InChIKey: NWMFCSJBZQQIAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7800208
• LogD (pH = 7.4): 1.7800217
• Log P: 1.7800218
• 摩尔折射率: 91.9355 cm^3
• 极化性: 33.818172 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.86
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4