1-[2-(2-methoxyphenoxy)ethyl]-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 412309
• 分子式: C16H16F3NO3
• 平均质量: 327.2983496
• 单一同位素质量: 327.10822804
• SMILES: c1(C(F)(F)F)cc(=O)n(c(c1)C)CCOc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCCn1c(C)cc(cc1=O)C(F)(F)F
• InChI: InChI=1S/C16H16F3NO3/c1-11-9-12(16(17,18)19)10-15(21)20(11)7-8-23-14-6-4-3-5-13(14)22-2/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: NZCPKMRXVBKUTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxyphenoxy)ethyl]-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[2-(2-methoxyphenoxy)ethyl]-6-methyl-4-(trifluoromethyl)pyridin-2-one
• 别名: 1-[2-(2-methoxyphenoxy)ethyl]-6-methyl-4-(trifluoromethyl)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): 2.5367775
• LogD (pH = 7.4): 2.5367775
• Log P: 2.5367775
• 摩尔折射率: 80.991 cm^3
• 极化性: 29.406315 Å^3
• 极化表面积: 38.77 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: 3.47
• LOG S: -4.55
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 6