1-{4-[3-(2-methylphenoxy)azetidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 782425
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC(C2)Oc2c(C)cccc2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C20H19N3O4/c1-13-4-2-3-5-17(13)27-16-10-22(11-16)19(25)14-6-8-15(9-7-14)23-12-18(24)21-20(23)26/h2-9,16H,10-12H2,1H3,(H,21,24,26)
• InChIKey: PYYIEIZVLSIKFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(2-methylphenoxy)azetidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[3-(2-methylphenoxy)azetidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7750025
• LogD (pH = 7.4): 1.7659236
• Log P: 1.7751195
• 摩尔折射率: 97.8868 cm^3
• 极化性: 37.22806 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: 0.57
• LOG S: -2.35
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4