6-fluoro-N-[2-(5-methylfuran-2-yl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 472903
• 分子式: C17H17FN2O3
• 平均质量: 316.3268832
• 单一同位素质量: 316.12232063
• SMILES: c12C(C(=O)NCCc3oc(cc3)C)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCc1ccc(o1)C)F
• InChI: InChI=1S/C17H17FN2O3/c1-10-2-4-12(23-10)6-7-19-17(22)14-9-16(21)20-15-5-3-11(18)8-13(14)15/h2-5,8,14H,6-7,9H2,1H3,(H,19,22)(H,20,21)
• InChIKey: BIFYRZTUFPNZHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.781572
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3430395
• LogD (pH = 7.4): 1.3430394
• Log P: 1.3430396
• 摩尔折射率: 84.3797 cm^3
• 极化性: 31.00339 Å^3
• 极化表面积: 71.34 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: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.08
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 4