methyl 2-[5-(6-hydroxy-2,6-dimethylheptyl)-4-phenyl-1H-imidazol-1-yl]acetate

• ChemBase编号: 829433
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: c1(n(cnc1c1ccccc1)CC(=O)OC)CC(CCCC(O)(C)C)C
• Canonical SMILES: COC(=O)Cn1cnc(c1CC(CCCC(O)(C)C)C)c1ccccc1
• InChI: InChI=1S/C21H30N2O3/c1-16(9-8-12-21(2,3)25)13-18-20(17-10-6-5-7-11-17)22-15-23(18)14-19(24)26-4/h5-7,10-11,15-16,25H,8-9,12-14H2,1-4H3
• InChIKey: IOIOYSXXVGSGIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[5-(6-hydroxy-2,6-dimethylheptyl)-4-phenyl-1H-imidazol-1-yl]acetate
• IUPAC传统名: methyl 2-[5-(6-hydroxy-2,6-dimethylheptyl)-4-phenylimidazol-1-yl]acetate
• 别名: methyl [5-(6-hydroxy-2,6-dimethylheptyl)-4-phenyl-1H-imidazol-1-yl]acetate

理论计算性质

JChem

• Acid pKa: 18.53077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2127922
• LogD (pH = 7.4): 3.7636485
• Log P: 3.7832556
• 摩尔折射率: 103.1394 cm^3
• 极化性: 41.503345 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.88
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 10