3-(3-hydroxy-3-methylbutyl)-N-[2-(1H-imidazol-4-yl)ethyl]benzamide

• ChemBase编号: 661578
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(c[nH]c1)CCNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H23N3O2/c1-17(2,22)8-6-13-4-3-5-14(10-13)16(21)19-9-7-15-11-18-12-20-15/h3-5,10-12,22H,6-9H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: DXZMQRGBRSNFGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(1H-imidazol-4-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(1H-imidazol-4-yl)ethyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(1H-imidazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.094843
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.845983
• LogD (pH = 7.4): 1.5830553
• Log P: 1.6350816
• 摩尔折射率: 87.0066 cm^3
• 极化性: 32.99964 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.85
• LOG S: -2.12
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7