3,5-dimethyl-5-[4-(propan-2-yloxy)phenyl]imidazolidine-2,4-dione

• ChemBase编号: 181239
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: N1(C(=O)NC(C1=O)(c1ccc(OC(C)C)cc1)C)C
• Canonical SMILES: CC(Oc1ccc(cc1)C1(C)NC(=O)N(C1=O)C)C
• InChI: InChI=1S/C14H18N2O3/c1-9(2)19-11-7-5-10(6-8-11)14(3)12(17)16(4)13(18)15-14/h5-9H,1-4H3,(H,15,18)
• InChIKey: HFEQWZKGDBFBCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-5-[4-(propan-2-yloxy)phenyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(4-isopropoxyphenyl)-3,5-dimethylimidazolidine-2,4-dione

登记号

• PubChem SID: 164237149
• PubChem CID: 3505271

理论计算性质

• Acid pKa: 11.032239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7583613
• LogD (pH = 7.4): 1.7582625
• Log P: 1.7583627
• 摩尔折射率: 70.6446 cm^3
• 极化性: 27.436796 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds