1-[(2,5-dimethylphenyl)methyl]-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

• ChemBase编号: 675136
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(=O)N(CCN1C)c1ccc(NC(=O)NCc2c(ccc(c2)C)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCN(C1=O)C)NCc1cc(C)ccc1C
• InChI: InChI=1S/C20H24N4O2/c1-14-4-5-15(2)16(12-14)13-21-19(25)22-17-6-8-18(9-7-17)24-11-10-23(3)20(24)26/h4-9,12H,10-11,13H2,1-3H3,(H2,21,22,25)
• InChIKey: XXXLWHHUVFHGEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,5-dimethylphenyl)methyl]-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-[(2,5-dimethylphenyl)methyl]-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• 别名: N-(2,5-dimethylbenzyl)-N'-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.627933
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8964608
• LogD (pH = 7.4): 2.8964605
• Log P: 2.8964608
• 摩尔折射率: 103.6694 cm^3
• 极化性: 38.429665 Å^3
• 极化表面积: 64.68 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: 2
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.46
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4