1-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 724729
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: c1(c(=O)n(CC(=O)N2C(CC2)c2cc(OC)ccc2)ccc1)C(F)(F)F
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O3/c1-26-13-5-2-4-12(10-13)15-7-9-23(15)16(24)11-22-8-3-6-14(17(22)25)18(19,20)21/h2-6,8,10,15H,7,9,11H2,1H3
• InChIKey: COQPJUHSFOGCNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.21312
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6339121
• LogD (pH = 7.4): 1.6339121
• Log P: 1.6339121
• 摩尔折射率: 89.5742 cm^3
• 极化性: 32.913162 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.77
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5