1-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 855018
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)CC(=O)N1CCCCCC1
• Canonical SMILES: O=C(N1CCCCCC1)Cn1c(C)cc(cc1=O)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c1-11-8-12(15(16,17)18)9-13(21)20(11)10-14(22)19-6-4-2-3-5-7-19/h8-9H,2-7,10H2,1H3
• InChIKey: LDPJYVRTNSCPSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-4-(trifluoromethyl)pyridin-2-one
• 别名: 1-(2-azepan-1-yl-2-oxoethyl)-6-methyl-4-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.285706
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4637266
• LogD (pH = 7.4): 1.4637266
• Log P: 1.4637266
• 摩尔折射率: 78.4188 cm^3
• 极化性: 28.190474 Å^3
• 极化表面积: 40.62 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: 2.98
• LOG S: -4.05
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3