N-(cyclohex-1-en-1-ylmethyl)-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 767680
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: c12C(C(=O)NCC3=CCCCC3)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCC1=CCCCC1)F
• InChI: InChI=1S/C17H19FN2O2/c18-12-6-7-15-13(8-12)14(9-16(21)20-15)17(22)19-10-11-4-2-1-3-5-11/h4,6-8,14H,1-3,5,9-10H2,(H,19,22)(H,20,21)
• InChIKey: LDAOWUQPGNNNHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-(1-cyclohexen-1-ylmethyl)-6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.851497
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0854564
• LogD (pH = 7.4): 2.0854561
• Log P: 2.0854564
• 摩尔折射率: 83.8791 cm^3
• 极化性: 30.969305 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.57
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3