3-(3-hydroxy-3-methylbutyl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]benzamide

• ChemBase编号: 727138
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(NC(Cn1cncc1)C(C)(C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C21H31N3O2/c1-20(2,3)18(14-24-12-11-22-15-24)23-19(25)17-8-6-7-16(13-17)9-10-21(4,5)26/h6-8,11-13,15,18,26H,9-10,14H2,1-5H3,(H,23,25)
• InChIKey: WNJOBWULHNDAJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.928589
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7681448
• LogD (pH = 7.4): 3.232516
• Log P: 3.299592
• 摩尔折射率: 105.015 cm^3
• 极化性: 40.36553 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.09
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8