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

• ChemBase编号: 415560
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: C(=O)(Nc1c(cc(cc1C)Cl)C)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)Nc1c(C)cc(cc1C)Cl)Cc1nccn1C
• InChI: InChI=1S/C16H21ClN4O2/c1-11-8-13(17)9-12(2)15(11)19-16(23)21(6-7-22)10-14-18-4-5-20(14)3/h4-5,8-9,22H,6-7,10H2,1-3H3,(H,19,23)
• InChIKey: MSURBKQCVZRNMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.687735
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.620279
• LogD (pH = 7.4): 2.1507666
• Log P: 2.1683939
• 摩尔折射率: 92.3617 cm^3
• 极化性: 34.24649 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 2.27
• LOG S: -3.6
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5