1-{2-[3-(2-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 381130
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1Cl)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H18ClN3O3/c1-11-7-12(2)21(17(23)19-11)10-16(22)20-8-13(9-20)24-15-6-4-3-5-14(15)18/h3-7,13H,8-10H2,1-2H3
• InChIKey: KUANFYXNNOGUID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[3-(2-chlorophenoxy)azetidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[3-(2-chlorophenoxy)-1-azetidinyl]-2-oxoethyl}-4,6-dimethyl-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.17528
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2901466
• LogD (pH = 7.4): 1.2901467
• Log P: 1.2901467
• 摩尔折射率: 91.0295 cm^3
• 极化性: 34.649788 Å^3
• 极化表面积: 62.21 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: 0
• Log P: 1.23
• LOG S: -2.79
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4