6-methyl-1-(oxan-2-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 676581
• 分子式: C13H16F3NO2
• 平均质量: 275.2668496
• 单一同位素质量: 275.11331342
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)CC1OCCCC1
• Canonical SMILES: Cc1cc(cc(=O)n1CC1CCCCO1)C(F)(F)F
• InChI: InChI=1S/C13H16F3NO2/c1-9-6-10(13(14,15)16)7-12(18)17(9)8-11-4-2-3-5-19-11/h6-7,11H,2-5,8H2,1H3
• InChIKey: ROXIZIQKNKFUJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-(oxan-2-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-(oxan-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-one
• 别名: 6-methyl-1-(tetrahydro-2H-pyran-2-ylmethyl)-4-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9135567
• LogD (pH = 7.4): 1.9135567
• Log P: 1.9135567
• 摩尔折射率: 66.8313 cm^3
• 极化性: 23.999987 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.17
• 极化表面积: 31.23 Å^2
• 可自由旋转的化学键: 3