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

• ChemBase编号: 181878
• 分子式: C21H34N4O5
• 平均质量: 422.51846
• 单一同位素质量: 422.25292021
• SMILES: N1(C(=O)N(C(C1N(C(=O)NC(C)C)O)(C)C)Cc1cc(cc(c1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(cc(c1)OC)CN1C(=O)N(C(C1(C)C)N(C(=O)NC(C)C)O)C(C)C
• InChI: InChI=1S/C21H34N4O5/c1-13(2)22-19(26)25(28)18-21(5,6)23(20(27)24(18)14(3)4)12-15-9-16(29-7)11-17(10-15)30-8/h9-11,13-14,18,28H,12H2,1-8H3,(H,22,26)
• InChIKey: OWIQHGURPOGCAH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237788
• PubChem CID: 3657673

理论计算性质

• Acid pKa: 8.19853
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2462184
• LogD (pH = 7.4): 2.1832802
• Log P: 2.2470834
• 摩尔折射率: 113.1604 cm^3
• 极化性: 43.934727 Å^3
• 极化表面积: 94.58 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

• 分类: Rare Derivatives of Natural Compounds