4-[8-(trifluoromethyl)quinolin-4-yl]benzamide

• ChemBase编号: 730486
• 分子式: C17H11F3N2O
• 平均质量: 316.2772496
• 单一同位素质量: 316.08234764
• SMILES: c1(C(F)(F)F)c2c(c(c3ccc(C(=O)N)cc3)ccn2)ccc1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C17H11F3N2O/c18-17(19,20)14-3-1-2-13-12(8-9-22-15(13)14)10-4-6-11(7-5-10)16(21)23/h1-9H,(H2,21,23)
• InChIKey: RRPHOBKJHQVSMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[8-(trifluoromethyl)quinolin-4-yl]benzamide
• IUPAC传统名: 4-[8-(trifluoromethyl)quinolin-4-yl]benzamide
• 别名: 4-[8-(trifluoromethyl)quinolin-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.411845
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5051327
• LogD (pH = 7.4): 3.5065958
• Log P: 3.5066147
• 摩尔折射率: 80.1676 cm^3
• 极化性: 31.62756 Å^3
• 极化表面积: 55.98 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: 1
• Log P: 2.78
• LOG S: -3.88
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 3