3-chloro-1-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 861430
• 分子式: C13H14ClF3N2O4
• 平均质量: 354.7094696
• 单一同位素质量: 354.05941928
• SMILES: c1(cn(c(=O)c(c1)Cl)CC(=O)N1CC(O)COCC1)C(F)(F)F
• Canonical SMILES: OC1COCCN(C1)C(=O)Cn1cc(cc(c1=O)Cl)C(F)(F)F
• InChI: InChI=1S/C13H14ClF3N2O4/c14-10-3-8(13(15,16)17)4-19(12(10)22)6-11(21)18-1-2-23-7-9(20)5-18/h3-4,9,20H,1-2,5-7H2
• InChIKey: ADZJNZVRDNDUEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-1-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-1-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
• 别名: 3-chloro-1-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.075965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22133058
• LogD (pH = 7.4): -0.22133067
• Log P: -0.22133058
• 摩尔折射率: 75.685 cm^3
• 极化性: 28.054897 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.32
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 3