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

• ChemBase编号: 839140
• 分子式: C15H13F3N2O3
• 平均质量: 326.2705296
• 单一同位素质量: 326.08782695
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2ccccc2[nH]c1=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N2O3/c16-15(17,18)12-8-20(5-6-23-12)14(22)10-7-9-3-1-2-4-11(9)19-13(10)21/h1-4,7,12H,5-6,8H2,(H,19,21)
• InChIKey: JPRPVLHLCZDWSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.771852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6211576
• LogD (pH = 7.4): 1.6211561
• Log P: 1.6211578
• 摩尔折射率: 77.1639 cm^3
• 极化性: 27.809816 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 0.93
• LOG S: -2.37
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 2