2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 490577
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: c1(nc(cc(=O)[nH]1)C(F)(F)F)c1c(CN2CCCOCC2)cccc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C(F)(F)F)c1ccccc1CN1CCCOCC1
• InChI: InChI=1S/C17H18F3N3O2/c18-17(19,20)14-10-15(24)22-16(21-14)13-5-2-1-4-12(13)11-23-6-3-8-25-9-7-23/h1-2,4-5,10H,3,6-9,11H2,(H,21,22,24)
• InChIKey: JRSQYCOCZKJUIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]-6-(trifluoromethyl)-3H-pyrimidin-4-one
• 别名: 2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.9278793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7191357
• LogD (pH = 7.4): 1.0049504
• Log P: 1.34279
• 摩尔折射率: 89.0234 cm^3
• 极化性: 32.312656 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.86
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3