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

• ChemBase编号: 468781
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c2noc(c2)C(C)C)nc(nn1C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nn(c(n1)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C18H22N4O3/c1-11(2)15-10-13(21-25-15)18-19-17(20-22(18)3)9-12-6-7-14(23-4)16(8-12)24-5/h6-8,10-11H,9H2,1-5H3
• InChIKey: SFMMDARZJXUUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-[5-(propan-2-yl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole
• IUPAC传统名: 3-[(3,4-dimethoxyphenyl)methyl]-5-(5-isopropyl-1,2-oxazol-3-yl)-1-methyl-1,2,4-triazole
• 别名: 3-(3,4-dimethoxybenzyl)-5-(5-isopropylisoxazol-3-yl)-1-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5314
• LogD (pH = 7.4): 3.5314028
• Log P: 3.5314028
• 摩尔折射率: 116.7251 cm^3
• 极化性: 36.13446 Å^3
• 极化表面积: 75.2 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: 6
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.87
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6