3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

• ChemBase编号: 429759
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C1(=O)N(CCN1C)c1ccc(NC(=O)NCC(Cc2occc2)CO)cc1
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)Nc1ccc(cc1)N1CCN(C1=O)C
• InChI: InChI=1S/C19H24N4O4/c1-22-8-9-23(19(22)26)16-6-4-15(5-7-16)21-18(25)20-12-14(13-24)11-17-3-2-10-27-17/h2-7,10,14,24H,8-9,11-13H2,1H3,(H2,20,21,25)
• InChIKey: JMKVPYIVDNMGFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• 别名: N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-N'-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.653034
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.4770379
• LogD (pH = 7.4): 0.47703767
• Log P: 0.4770379
• 摩尔折射率: 101.7894 cm^3
• 极化性: 37.96543 Å^3
• 极化表面积: 98.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.55
• LOG S: -3.24
• 极化表面积: 98.05 Å^2
• 可自由旋转的化学键: 7