3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-1-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 361139
• 分子式: C21H19FN2O3
• 平均质量: 366.3855632
• 单一同位素质量: 366.1379707
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)F)OCC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H19FN2O3/c1-23-12-17(20(25)16-4-2-3-5-18(16)23)21(26)24-10-11-27-19(13-24)14-6-8-15(22)9-7-14/h2-9,12,19H,10-11,13H2,1H3
• InChIKey: QJBDCYMYIWZIRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-1-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-1-methylquinolin-4-one
• 别名: 3-{[2-(4-fluorophenyl)morpholin-4-yl]carbonyl}-1-methylquinolin-4(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7219524
• LogD (pH = 7.4): 2.7219565
• Log P: 2.7219567
• 摩尔折射率: 100.5171 cm^3
• 极化性: 37.55633 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.35
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 2