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

• ChemBase编号: 451858
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C1(=O)N(CCN1C)c1ccc(NC(=O)NCCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Nc1ccc(cc1)N1CCN(C1=O)C
• InChI: InChI=1S/C20H24N4O3/c1-23-13-14-24(20(23)26)17-7-5-16(6-8-17)22-19(25)21-12-11-15-3-9-18(27-2)10-4-15/h3-10H,11-14H2,1-2H3,(H2,21,22,25)
• InChIKey: MFMDNGXAYNSZHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.660854
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.000608
• LogD (pH = 7.4): 2.0006077
• Log P: 2.000608
• 摩尔折射率: 104.8052 cm^3
• 极化性: 39.27042 Å^3
• 极化表面积: 73.91 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: 2.56
• LOG S: -4.07
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6