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

• ChemBase编号: 182624
• 分子式: C22H36N4O5
• 平均质量: 436.54504
• 单一同位素质量: 436.26857027
• SMILES: N1(C(=O)N(C(C1N(C(=O)NC(C)C)O)(C)C)CCc1cc(c(cc1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(CCN2C(=O)N(C(C2(C)C)N(C(=O)NC(C)C)O)C(C)C)ccc1OC
• InChI: InChI=1S/C22H36N4O5/c1-14(2)23-20(27)26(29)19-22(5,6)24(21(28)25(19)15(3)4)12-11-16-9-10-17(30-7)18(13-16)31-8/h9-10,13-15,19,29H,11-12H2,1-8H3,(H,23,27)
• InChIKey: XNTHASYSJKNUEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-3-isopropyl-5,5-dimethyl-2-oxoimidazolidin-4-yl}-1-hydroxy-3-isopropylurea

登记号

• PubChem SID: 164238534
• PubChem CID: 3695824

理论计算性质

• Acid pKa: 8.198642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.53488
• LogD (pH = 7.4): 2.4719565
• Log P: 2.5357447
• 摩尔折射率: 117.9154 cm^3
• 极化性: 45.771873 Å^3
• 极化表面积: 94.58 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