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

• ChemBase编号: 316934
• 分子式: C15H15F3N2O2
• 平均质量: 312.2870096
• 单一同位素质量: 312.10856239
• SMILES: C(C1CN(Cc2[nH]c3c(c(=O)c2)cccc3)CCO1)(F)(F)F
• Canonical SMILES: O=c1cc(CN2CCOC(C2)C(F)(F)F)[nH]c2c1cccc2
• InChI: InChI=1S/C15H15F3N2O2/c16-15(17,18)14-9-20(5-6-22-14)8-10-7-13(21)11-3-1-2-4-12(11)19-10/h1-4,7,14H,5-6,8-9H2,(H,19,21)
• InChIKey: LVZCIRJBCOXMLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.419932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4897313
• LogD (pH = 7.4): 2.608058
• Log P: 2.610202
• 摩尔折射率: 78.3031 cm^3
• 极化性: 27.918371 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -3.63
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3