1-{2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 467025
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)CN1CC(=O)NC1=O
• InChI: InChI=1S/C16H19N3O4/c1-10-4-3-5-11(2)15(10)23-12-6-18(7-12)14(21)9-19-8-13(20)17-16(19)22/h3-5,12H,6-9H2,1-2H3,(H,17,20,22)
• InChIKey: RKZHNSFQJVUXFI-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}imidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1-{2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.617745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4509502
• LogD (pH = 7.4): 0.44839036
• Log P: 0.45098293
• 摩尔折射率: 81.9788 cm^3
• 极化性: 31.512688 Å^3
• 极化表面积: 78.95 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: 0.7
• LOG S: -2.11
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4