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

• ChemBase编号: 362432
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1(c(nc(n1)C(C)C)Cc1onc(c1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1Cc1onc(c1)C)C(C)C
• InChI: InChI=1S/C17H20N4O2/c1-11(2)17-18-16(10-13-9-12(3)20-23-13)21(19-17)14-7-5-6-8-15(14)22-4/h5-9,11H,10H2,1-4H3
• InChIKey: QOLUZFUFEUDWDR-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-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-isopropyl-1-(2-methoxyphenyl)-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,4-triazole
• 别名: 3-isopropyl-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): 3.3798974
• LogD (pH = 7.4): 3.3799615
• Log P: 3.3799624
• 摩尔折射率: 88.9564 cm^3
• 极化性: 33.589615 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.08
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5