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

• ChemBase编号: 730468
• 分子式: C19H19F3N2O3
• 平均质量: 380.3609696
• 单一同位素质量: 380.13477714
• SMILES: c1(c(=O)n(CC(=O)N2CC(C2)Oc2c(CC)cccc2)ccc1)C(F)(F)F
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O3/c1-2-13-6-3-4-8-16(13)27-14-10-24(11-14)17(25)12-23-9-5-7-15(18(23)26)19(20,21)22/h3-9,14H,2,10-12H2,1H3
• InChIKey: VVJAKLXFDMAVQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-{2-[3-(2-ethylphenoxy)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): 2.6091902
• LogD (pH = 7.4): 2.6091902
• Log P: 2.6091902
• 摩尔折射率: 93.8274 cm^3
• 极化性: 34.662 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.54
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6