3-[3-(1H-imidazol-1-yl)propyl]-1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

• ChemBase编号: 557010
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: C1(=O)N(CCN1C)c1ccc(NC(=O)NCCCn2cncc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCN(C1=O)C)NCCCn1cncc1
• InChI: InChI=1S/C17H22N6O2/c1-21-11-12-23(17(21)25)15-5-3-14(4-6-15)20-16(24)19-7-2-9-22-10-8-18-13-22/h3-6,8,10,13H,2,7,9,11-12H2,1H3,(H2,19,20,24)
• InChIKey: QDKRORRMMJCJKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.662671
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.42080468
• LogD (pH = 7.4): 0.043365896
• Log P: 0.11203146
• 摩尔折射率: 95.7803 cm^3
• 极化性: 35.43257 Å^3
• 极化表面积: 82.5 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: 0.55
• LOG S: -2.17
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 6