8-(4-cyclopropanecarbonyl-3-fluorophenyl)quinoline

• ChemBase编号: 860514
• 分子式: C19H14FNO
• 平均质量: 291.3189632
• 单一同位素质量: 291.10594229
• SMILES: c1(C(=O)C2CC2)c(cc(c2c3ncccc3ccc2)cc1)F
• Canonical SMILES: O=C(c1ccc(cc1F)c1cccc2c1nccc2)C1CC1
• InChI: InChI=1S/C19H14FNO/c20-17-11-14(8-9-16(17)19(22)13-6-7-13)15-5-1-3-12-4-2-10-21-18(12)15/h1-5,8-11,13H,6-7H2
• InChIKey: NYTFMCGTTSJGOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-cyclopropanecarbonyl-3-fluorophenyl)quinoline
• IUPAC传统名: 8-(4-cyclopropanecarbonyl-3-fluorophenyl)quinoline
• 别名: cyclopropyl(2-fluoro-4-quinolin-8-ylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.995836
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2473164
• LogD (pH = 7.4): 4.2581315
• Log P: 4.2582717
• 摩尔折射率: 83.1339 cm^3
• 极化性: 34.290363 Å^3
• 极化表面积: 29.96 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: 0
• Log P: 2.58
• LOG S: -3.53
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 3