4-(4-fluorophenyl)-4-oxo-N-(quinolin-2-ylmethyl)butanamide

• ChemBase编号: 667788
• 分子式: C20H17FN2O2
• 平均质量: 336.3595832
• 单一同位素质量: 336.12740601
• SMILES: n1c2c(ccc1CNC(=O)CCC(=O)c1ccc(cc1)F)cccc2
• Canonical SMILES: O=C(NCc1ccc2c(n1)cccc2)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H17FN2O2/c21-16-8-5-15(6-9-16)19(24)11-12-20(25)22-13-17-10-7-14-3-1-2-4-18(14)23-17/h1-10H,11-13H2,(H,22,25)
• InChIKey: XWFSNLBSKVIDQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-4-oxo-N-(quinolin-2-ylmethyl)butanamide
• IUPAC传统名: 4-(4-fluorophenyl)-4-oxo-N-(quinolin-2-ylmethyl)butanamide
• 别名: 4-(4-fluorophenyl)-4-oxo-N-(quinolin-2-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.473503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.87414
• LogD (pH = 7.4): 2.8787322
• Log P: 2.878791
• 摩尔折射率: 92.3011 cm^3
• 极化性: 36.64769 Å^3
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.65
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 6