2-[1-cyclohexyl-5-(2,3,6-trimethylphenoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 817771
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(nc(n1)CC(=O)N)C1CCCCC1)COc1c(c(ccc1C)C)C
• Canonical SMILES: NC(=O)Cc1nc(n(n1)C1CCCCC1)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C20H28N4O2/c1-13-9-10-14(2)20(15(13)3)26-12-19-22-18(11-17(21)25)23-24(19)16-7-5-4-6-8-16/h9-10,16H,4-8,11-12H2,1-3H3,(H2,21,25)
• InChIKey: GBUCLNPEJKUOFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclohexyl-5-(2,3,6-trimethylphenoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-cyclohexyl-5-(2,3,6-trimethylphenoxymethyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-cyclohexyl-5-[(2,3,6-trimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.547852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1177607
• LogD (pH = 7.4): 4.117767
• Log P: 4.117767
• 摩尔折射率: 113.4668 cm^3
• 极化性: 38.79222 Å^3
• 极化表面积: 83.03 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: 1
• Log P: 3.39
• LOG S: -4.69
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 6