1,6-dimethyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 523478
• 分子式: C17H17F3N2O3
• 平均质量: 354.3236896
• 单一同位素质量: 354.11912707
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O3/c1-10-3-4-13-11(7-10)15(23)12(8-21(13)2)16(24)22-5-6-25-14(9-22)17(18,19)20/h3-4,7-8,14H,5-6,9H2,1-2H3
• InChIKey: WRRHZFWEUVIPNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1,6-dimethyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]quinolin-4-one
• 别名: 1,6-dimethyl-3-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}quinolin-4(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3232872
• LogD (pH = 7.4): 2.3232992
• Log P: 2.3232992
• 摩尔折射率: 86.1794 cm^3
• 极化性: 31.280685 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: 1.19
• LOG S: -2.8
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 2