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

• ChemBase编号: 184553
• 分子式: C22H36N4O6
• 平均质量: 452.54444
• 单一同位素质量: 452.26348489
• SMILES: N1(C(=O)N(C(C1N(C(=O)NC(C)C)O)(C)C)Cc1cc(c(c(c1)OC)OC)OC)C(C)C
• Canonical SMILES: COc1cc(CN2C(=O)N(C(C2(C)C)N(C(=O)NC(C)C)O)C(C)C)cc(c1OC)OC
• InChI: InChI=1S/C22H36N4O6/c1-13(2)23-20(27)26(29)19-22(5,6)24(21(28)25(19)14(3)4)12-15-10-16(30-7)18(32-9)17(11-15)31-8/h10-11,13-14,19,29H,12H2,1-9H3,(H,23,27)
• InChIKey: IIPBBDRKHLNOTE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240463
• PubChem CID: 4585456

理论计算性质

• Acid pKa: 8.19853
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0885472
• LogD (pH = 7.4): 2.0256088
• Log P: 2.0894122
• 摩尔折射率: 119.6236 cm^3
• 极化性: 46.48032 Å^3
• 极化表面积: 103.81 Å^2
• 可自由旋转的化学键: 8
• 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