1-[(1-hydroxycyclohexyl)methyl]-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

• ChemBase编号: 655125
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C1(=O)N(CCN1C)c1ccc(NC(=O)NCC2(O)CCCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCN(C1=O)C)NCC1(O)CCCCC1
• InChI: InChI=1S/C18H26N4O3/c1-21-11-12-22(17(21)24)15-7-5-14(6-8-15)20-16(23)19-13-18(25)9-3-2-4-10-18/h5-8,25H,2-4,9-13H2,1H3,(H2,19,20,23)
• InChIKey: JVWGZYURYWTZST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-hydroxycyclohexyl)methyl]-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-[(1-hydroxycyclohexyl)methyl]-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• 别名: N-[(1-hydroxycyclohexyl)methyl]-N'-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.573822
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.178082
• LogD (pH = 7.4): 1.1780818
• Log P: 1.178082
• 摩尔折射率: 96.1705 cm^3
• 极化性: 36.279846 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.52
• LOG S: -3.02
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 4