3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]propanamide

• ChemBase编号: 527275
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NC(C(C)(C)C)Cn1cncc1)cccc2
• InChI: InChI=1S/C20H27N5O2/c1-20(2,3)17(12-24-11-9-21-14-24)23-19(27)8-10-25-16-7-5-4-6-15(16)22-18(25)13-26/h4-7,9,11,14,17,26H,8,10,12-13H2,1-3H3,(H,23,27)
• InChIKey: YNACVAZXCINSSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]propanamide
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]propanamide
• 别名: 3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.961412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9282804
• LogD (pH = 7.4): 1.4419785
• Log P: 1.5097243
• 摩尔折射率: 103.264 cm^3
• 极化性: 41.29098 Å^3
• 极化表面积: 84.97 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: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.34
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 8