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

• ChemBase编号: 557521
• 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)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N2O3/c1-20-12-5-3-2-4-10(12)11(8-14(20)22)15(23)21-6-7-24-13(9-21)16(17,18)19/h2-5,8,13H,6-7,9H2,1H3
• InChIKey: IJAVNDOYIGXBRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3890674
• LogD (pH = 7.4): 1.389068
• Log P: 1.389068
• 摩尔折射率: 80.2047 cm^3
• 极化性: 29.609919 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.22
• LOG S: -2.72
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 2