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

• ChemBase编号: 691437
• 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)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N2O3/c1-9-2-3-12-10(6-9)14(22)11(7-20-12)15(23)21-4-5-24-13(8-21)16(17,18)19/h2-3,6-7,13H,4-5,8H2,1H3,(H,20,22)
• InChIKey: YYMDBRAEPMIONV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.041593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4861715
• LogD (pH = 7.4): 2.4029808
• Log P: 2.487367
• 摩尔折射率: 81.9446 cm^3
• 极化性: 29.47327 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