1-(3-hydroxy-3-phenylpropyl)-1-methyl-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

• ChemBase编号: 786723
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C1(=O)N(c2cc(NC(=O)N(CCC(c3ccccc3)O)C)ccc2)CCN1C
• Canonical SMILES: O=C(N(CCC(c1ccccc1)O)C)Nc1cccc(c1)N1CCN(C1=O)C
• InChI: InChI=1S/C21H26N4O3/c1-23(12-11-19(26)16-7-4-3-5-8-16)20(27)22-17-9-6-10-18(15-17)25-14-13-24(2)21(25)28/h3-10,15,19,26H,11-14H2,1-2H3,(H,22,27)
• InChIKey: ZTCODMKEDNWACY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxy-3-phenylpropyl)-1-methyl-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-(3-hydroxy-3-phenylpropyl)-1-methyl-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-N'-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.123555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5229188
• LogD (pH = 7.4): 1.522918
• Log P: 1.5229188
• 摩尔折射率: 109.3116 cm^3
• 极化性: 41.05053 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.67
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 6