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

• ChemBase编号: 504349
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H23N3O3/c1-12-6-5-7-13(2)18(12)25-16-9-21(10-16)17(23)11-22-15(4)8-14(3)20-19(22)24/h5-8,16H,9-11H2,1-4H3
• InChIKey: WQWLMMOQQBIXIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[3-(2,6-dimethylphenoxy)-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): 1.7129447
• LogD (pH = 7.4): 1.7129447
• Log P: 1.7129447
• 摩尔折射率: 96.3071 cm^3
• 极化性: 36.24981 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: 1.61
• LOG S: -3.06
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4