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

• ChemBase编号: 638017
• 分子式: C15H19F3N2O3
• 平均质量: 332.3181696
• 单一同位素质量: 332.13477714
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CCOC(C1)C(F)(F)F)C
• InChI: InChI=1S/C15H19F3N2O3/c1-4-20-10(3)7-9(2)12(14(20)22)13(21)19-5-6-23-11(8-19)15(16,17)18/h7,11H,4-6,8H2,1-3H3
• InChIKey: DKYNDCPXVOMXRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4,6-dimethyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4,6-dimethyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyridin-2-one
• 别名: 1-ethyl-4,6-dimethyl-3-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}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): 1.0667946
• LogD (pH = 7.4): 1.0667953
• Log P: 1.0667953
• 摩尔折射率: 79.6764 cm^3
• 极化性: 28.960756 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.6
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3