3-(3-hydroxy-3-methylbutyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase编号: 742554
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C16H22N4O3/c1-10(13-18-15(22)20-19-13)17-14(21)12-6-4-5-11(9-12)7-8-16(2,3)23/h4-6,9-10,23H,7-8H2,1-3H3,(H,17,21)(H2,18,19,20,22)
• InChIKey: YZZGBHNHBKVCMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.382451
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.4203026
• LogD (pH = 7.4): 1.3811977
• Log P: 1.4208288
• 摩尔折射率: 86.3624 cm^3
• 极化性: 32.66174 Å^3
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.05
• LOG S: -2.79
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 6