1-(2-methoxyphenyl)-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase编号: 502152
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1(c(nc(n1)CC(C)C)Cc1onc(c1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1Cc1onc(c1)C)CC(C)C
• InChI: InChI=1S/C18H22N4O2/c1-12(2)9-17-19-18(11-14-10-13(3)21-24-14)22(20-17)15-7-5-6-8-16(15)23-4/h5-8,10,12H,9,11H2,1-4H3
• InChIKey: YRLUWXPBOYEZNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-methoxyphenyl)-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-methylpropyl)-1,2,4-triazole
• 别名: 3-isobutyl-1-(2-methoxyphenyl)-5-[(3-methylisoxazol-5-yl)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5713992
• LogD (pH = 7.4): 3.57147
• Log P: 3.571471
• 摩尔折射率: 93.5315 cm^3
• 极化性: 35.42966 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.63
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6