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

• ChemBase编号: 472695
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1(cnnc1)CCNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCn1cnnc1
• InChI: InChI=1S/C16H22N4O2/c1-16(2,22)7-6-13-4-3-5-14(10-13)15(21)17-8-9-20-11-18-19-12-20/h3-5,10-12,22H,6-9H2,1-2H3,(H,17,21)
• InChIKey: DANPZWLQYPBHJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.874093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.656797
• LogD (pH = 7.4): 0.6570658
• Log P: 0.6570692
• 摩尔折射率: 87.4187 cm^3
• 极化性: 32.13296 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.79
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7