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

• ChemBase编号: 533548
• 分子式: C17H14F4N2O3
• 平均质量: 370.2982728
• 单一同位素质量: 370.0940552
• SMILES: c1(c(=O)n(CC(=O)N2CC(C2)Oc2c(F)cccc2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1F)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C17H14F4N2O3/c18-13-5-1-2-6-14(13)26-11-8-23(9-11)15(24)10-22-7-3-4-12(16(22)25)17(19,20)21/h1-7,11H,8-10H2
• InChIKey: NIKXFDMHNFUTHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.24183
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.793902
• LogD (pH = 7.4): 1.793902
• Log P: 1.793902
• 摩尔折射率: 84.4016 cm^3
• 极化性: 30.941172 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: 2.01
• LOG S: -3.62
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5