1-(4-chloro-2,6-dimethylphenyl)-3-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}urea

• ChemBase编号: 440362
• 分子式: C16H21ClN4O
• 平均质量: 320.81714
• 单一同位素质量: 320.14038899
• SMILES: n1(c(ncc1)CNC(=O)Nc1c(cc(cc1C)Cl)C)C(C)C
• Canonical SMILES: O=C(Nc1c(C)cc(cc1C)Cl)NCc1nccn1C(C)C
• InChI: InChI=1S/C16H21ClN4O/c1-10(2)21-6-5-18-14(21)9-19-16(22)20-15-11(3)7-13(17)8-12(15)4/h5-8,10H,9H2,1-4H3,(H2,19,20,22)
• InChIKey: SZTIIRBKDVPTJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2,6-dimethylphenyl)-3-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}urea
• IUPAC传统名: 1-(4-chloro-2,6-dimethylphenyl)-3-[(1-isopropylimidazol-2-yl)methyl]urea
• 别名: N-(4-chloro-2,6-dimethylphenyl)-N'-[(1-isopropyl-1H-imidazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.879817
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8856797
• LogD (pH = 7.4): 3.3923285
• Log P: 3.4082026
• 摩尔折射率: 90.3401 cm^3
• 极化性: 33.598103 Å^3
• 极化表面积: 58.95 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: 3.66
• LOG S: -4.67
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4