4-(2,3-dihydro-1H-isoindole-2-carbonyl)-7-fluoro-2-methylquinoline

• ChemBase编号: 691781
• 分子式: C19H15FN2O
• 平均质量: 306.3336032
• 单一同位素质量: 306.11684133
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)Cc2c(C1)cccc2
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C19H15FN2O/c1-12-8-17(16-7-6-15(20)9-18(16)21-12)19(23)22-10-13-4-2-3-5-14(13)11-22/h2-9H,10-11H2,1H3
• InChIKey: IJYJHXCFRADDFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-isoindole-2-carbonyl)-7-fluoro-2-methylquinoline
• IUPAC传统名: 4-(1,3-dihydroisoindole-2-carbonyl)-7-fluoro-2-methylquinoline
• 别名: 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-7-fluoro-2-methylquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.177563
• LogD (pH = 7.4): 3.1786516
• Log P: 3.1786654
• 摩尔折射率: 86.8262 cm^3
• 极化性: 33.732937 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.62
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1