1-(4-cyclohexylphenyl)-3-(2-hydroxyethyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]urea

• ChemBase编号: 839898
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(N(Cc1n(ccn1)C)CCO)Nc1ccc(cc1)C1CCCCC1
• Canonical SMILES: OCCN(C(=O)Nc1ccc(cc1)C1CCCCC1)Cc1nccn1C
• InChI: InChI=1S/C20H28N4O2/c1-23-12-11-21-19(23)15-24(13-14-25)20(26)22-18-9-7-17(8-10-18)16-5-3-2-4-6-16/h7-12,16,25H,2-6,13-15H2,1H3,(H,22,26)
• InChIKey: SOQVNHMVXZHNJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.635508
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1043806
• LogD (pH = 7.4): 2.6348684
• Log P: 2.6524956
• 摩尔折射率: 103.6661 cm^3
• 极化性: 39.055737 Å^3
• 极化表面积: 70.39 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: 2.97
• LOG S: -4.33
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6