1-{3-oxo-3-[2-(trifluoromethyl)morpholin-4-yl]propyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 782158
• 分子式: C13H15F3N2O3
• 平均质量: 304.2650096
• 单一同位素质量: 304.10347701
• SMILES: C(C1CN(C(=O)CCn2c(=O)cccc2)CCO1)(F)(F)F
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)CCn1ccccc1=O
• InChI: InChI=1S/C13H15F3N2O3/c14-13(15,16)10-9-18(7-8-21-10)12(20)4-6-17-5-2-1-3-11(17)19/h1-3,5,10H,4,6-9H2
• InChIKey: GTXYCZOEIDCTJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxo-3-[2-(trifluoromethyl)morpholin-4-yl]propyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-oxo-3-[2-(trifluoromethyl)morpholin-4-yl]propyl}pyridin-2-one
• 别名: 1-{3-oxo-3-[2-(trifluoromethyl)morpholin-4-yl]propyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3923063
• LogD (pH = 7.4): 0.3923064
• Log P: 0.3923064
• 摩尔折射率: 69.5364 cm^3
• 极化性: 25.359362 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.0
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4