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

• ChemBase编号: 537934
• 分子式: C16H15F3N2O3
• 平均质量: 340.2971096
• 单一同位素质量: 340.10347701
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c(=O)c2c([nH]c1)c(ccc2)C
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2C)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N2O3/c1-9-3-2-4-10-13(9)20-7-11(14(10)22)15(23)21-5-6-24-12(8-21)16(17,18)19/h2-4,7,12H,5-6,8H2,1H3,(H,20,22)
• InChIKey: ZBEJTSZSKRWZOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-methyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-quinolin-4-one
• 别名: 8-methyl-3-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.004433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4860654
• LogD (pH = 7.4): 2.396266
• Log P: 2.487367
• 摩尔折射率: 81.9446 cm^3
• 极化性: 29.473688 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: 2.63
• LOG S: -3.93
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 2