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

• ChemBase编号: 182687
• 分子式: C20H32N4O4
• 平均质量: 392.49248
• 单一同位素质量: 392.24235552
• SMILES: N1(C(=O)N(C(C1N(C(=O)NC(C)C)O)(C)C)Cc1c(OC)cccc1)C(C)C
• Canonical SMILES: COc1ccccc1CN1C(=O)N(C(C1(C)C)N(C(=O)NC(C)C)O)C(C)C
• InChI: InChI=1S/C20H32N4O4/c1-13(2)21-18(25)24(27)17-20(5,6)22(19(26)23(17)14(3)4)12-15-10-8-9-11-16(15)28-7/h8-11,13-14,17,27H,12H2,1-7H3,(H,21,25)
• InChIKey: AXPIMUVUCVGOMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxy-1-{1-[(2-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-5,5-dimethyl-2-oxoimidazolidin-4-yl}urea

登记号

• PubChem SID: 164238597
• PubChem CID: 3716845

理论计算性质

• Acid pKa: 8.19853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4038897
• LogD (pH = 7.4): 2.3409514
• Log P: 2.4047546
• 摩尔折射率: 106.6972 cm^3
• 极化性: 41.395977 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 6
• 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