1-hydroxy-1-{1-[2-(4-methoxyphenyl)ethyl]-5,5-dimethyl-2-oxo-3-(propan-2-yl)imidazolidin-4-yl}-3-(propan-2-yl)urea

• ChemBase编号: 182755
• 分子式: C21H34N4O4
• 平均质量: 406.51906
• 单一同位素质量: 406.25800559
• SMILES: N1(C(=O)N(C(C1N(C(=O)NC(C)C)O)(C)C)CCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(C1(C)C)N(C(=O)NC(C)C)O)C(C)C
• InChI: InChI=1S/C21H34N4O4/c1-14(2)22-19(26)25(28)18-21(5,6)23(20(27)24(18)15(3)4)13-12-16-8-10-17(29-7)11-9-16/h8-11,14-15,18,28H,12-13H2,1-7H3,(H,22,26)
• InChIKey: CXYKMWFEXVHREA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxy-1-{1-[2-(4-methoxyphenyl)ethyl]-5,5-dimethyl-2-oxo-3-(propan-2-yl)imidazolidin-4-yl}-3-(propan-2-yl)urea
• IUPAC传统名: 1-hydroxy-3-isopropyl-1-{3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-5,5-dimethyl-2-oxoimidazolidin-4-yl}urea

登记号

• PubChem SID: 164238665
• PubChem CID: 4315396

理论计算性质

• Acid pKa: 8.198642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6925511
• LogD (pH = 7.4): 2.6296277
• Log P: 2.6934159
• 摩尔折射率: 111.4522 cm^3
• 极化性: 43.233307 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (4:1)
• 分类: Derivatives & analogs of Natural Compounds