6-ethoxy-3-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 614916
• 分子式: C17H19F3N2O3
• 平均质量: 356.3395696
• 单一同位素质量: 356.13477714
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CC(C(F)(F)F)OCC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O3/c1-2-24-13-3-4-14-11(8-13)7-12(16(23)21-14)9-22-5-6-25-15(10-22)17(18,19)20/h3-4,7-8,15H,2,5-6,9-10H2,1H3,(H,21,23)
• InChIKey: YLLDDZCDSBAVJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0532115
• LogD (pH = 7.4): 2.4090796
• Log P: 2.4161677
• 摩尔折射率: 88.5444 cm^3
• 极化性: 32.365677 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.19
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 5