N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 743609
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c12C(C(=O)NCCN3c4c(CC3)cccc4)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCN1CCc2c1cccc2)F
• InChI: InChI=1S/C20H20FN3O2/c21-14-5-6-17-15(11-14)16(12-19(25)23-17)20(26)22-8-10-24-9-7-13-3-1-2-4-18(13)24/h1-6,11,16H,7-10,12H2,(H,22,26)(H,23,25)
• InChIKey: QNJGWKIGIAUXJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.880378
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.241116
• LogD (pH = 7.4): 2.2483587
• Log P: 2.248452
• 摩尔折射率: 99.1883 cm^3
• 极化性: 36.33788 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.48
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4