1-(5-methoxy-2-methylphenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 339962
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: C1(=O)N(CCNC(=O)Nc2cc(ccc2C)OC)CCN1
• Canonical SMILES: COc1ccc(c(c1)NC(=O)NCCN1CCNC1=O)C
• InChI: InChI=1S/C14H20N4O3/c1-10-3-4-11(21-2)9-12(10)17-13(19)15-5-7-18-8-6-16-14(18)20/h3-4,9H,5-8H2,1-2H3,(H,16,20)(H2,15,17,19)
• InChIKey: DKWUMGFIUAVGES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxy-2-methylphenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-(5-methoxy-2-methylphenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• 别名: N-(5-methoxy-2-methylphenyl)-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.082577
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.42098126
• LogD (pH = 7.4): 0.42098045
• Log P: 0.4209813
• 摩尔折射率: 79.8935 cm^3
• 极化性: 29.659157 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.46
• LOG S: -2.58
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5