6-(4-methoxyphenyl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 523706
• 分子式: C18H17F3N2O4
• 平均质量: 382.3337896
• 单一同位素质量: 382.11404169
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c(=O)[nH]c(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(=O)[nH]1)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O4/c1-26-12-4-2-11(3-5-12)14-7-6-13(16(24)22-14)17(25)23-8-9-27-15(10-23)18(19,20)21/h2-7,15H,8-10H2,1H3,(H,22,24)
• InChIKey: VLNHLZDPFXAPHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-(4-methoxyphenyl)-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-pyridin-2-one
• 别名: 6-(4-methoxyphenyl)-3-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.116321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.181101
• LogD (pH = 7.4): 1.180372
• Log P: 1.1811106
• 摩尔折射率: 92.0763 cm^3
• 极化性: 33.742504 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.05
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 4