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

• ChemBase编号: 671571
• 分子式: C16H17F3N2O2
• 平均质量: 326.3135896
• 单一同位素质量: 326.12421245
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CC(C(F)(F)F)OCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O2/c1-10-2-3-13-11(6-10)7-12(15(22)20-13)8-21-4-5-23-14(9-21)16(17,18)19/h2-3,6-7,14H,4-5,8-9H2,1H3,(H,20,22)
• InChIKey: JNZHKTVDMXYJKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.870926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2972896
• LogD (pH = 7.4): 2.721191
• Log P: 2.7304525
• 摩尔折射率: 82.3738 cm^3
• 极化性: 29.735077 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: 2.72
• LOG S: -3.9
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3