1,3-dimethyl-5-{2-[3-(2-methylphenoxy)azetidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 690052
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CC(C1)Oc1c(C)cccc1)C)C
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1C)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C17H21N3O4/c1-11-6-4-5-7-14(11)24-12-9-20(10-12)15(21)8-13-16(22)19(3)17(23)18(13)2/h4-7,12-13H,8-10H2,1-3H3
• InChIKey: XOGLIRRZQQAKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{2-[3-(2-methylphenoxy)azetidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-5-{2-[3-(2-methylphenoxy)azetidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1,3-dimethyl-5-{2-[3-(2-methylphenoxy)azetidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 14.17634
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6102066
• LogD (pH = 7.4): 0.61020654
• Log P: 0.61020666
• 摩尔折射率: 86.279 cm^3
• 极化性: 33.41572 Å^3
• 极化表面积: 70.16 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: 1.92
• LOG S: -3.25
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4