2-{5-[1-(3-methoxyphenoxy)ethyl]-1-(2-methylphenyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 827489
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(c(nc(n1)CC(=O)N)C(Oc1cc(OC)ccc1)C)c1c(C)cccc1
• Canonical SMILES: COc1cccc(c1)OC(c1nc(nn1c1ccccc1C)CC(=O)N)C
• InChI: InChI=1S/C20H22N4O3/c1-13-7-4-5-10-17(13)24-20(22-19(23-24)12-18(21)25)14(2)27-16-9-6-8-15(11-16)26-3/h4-11,14H,12H2,1-3H3,(H2,21,25)
• InChIKey: VBDIFRFSPRQBEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(3-methoxyphenoxy)ethyl]-1-(2-methylphenyl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{5-[1-(3-methoxyphenoxy)ethyl]-1-(2-methylphenyl)-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[5-[1-(3-methoxyphenoxy)ethyl]-1-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.628784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4016368
• LogD (pH = 7.4): 3.401639
• Log P: 3.401639
• 摩尔折射率: 102.7856 cm^3
• 极化性: 39.643448 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.21
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 7