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

• ChemBase编号: 393480
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n1(c(nc(n1)C)c1cc(OCC(=O)N)ccc1)c1cc(ccc1)C
• Canonical SMILES: NC(=O)COc1cccc(c1)c1nc(nn1c1cccc(c1)C)C
• InChI: InChI=1S/C18H18N4O2/c1-12-5-3-7-15(9-12)22-18(20-13(2)21-22)14-6-4-8-16(10-14)24-11-17(19)23/h3-10H,11H2,1-2H3,(H2,19,23)
• InChIKey: KZSZZCVJAUHFLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.14976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9240322
• LogD (pH = 7.4): 2.924064
• Log P: 2.9240644
• 摩尔折射率: 102.731 cm^3
• 极化性: 35.885487 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.17
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 5