5-{2-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 785930
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C18H21N3O4/c1-11-14(18(23)20-12(2)19-11)8-17(22)21-9-13(10-21)25-16-7-5-4-6-15(16)24-3/h4-7,13H,8-10H2,1-3H3,(H,19,20,23)
• InChIKey: HLYJILIBMOEAOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-oxoethyl}-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2278154
• LogD (pH = 7.4): 0.22208363
• Log P: 0.22789614
• 摩尔折射率: 92.1245 cm^3
• 极化性: 35.26349 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.57
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 5