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

• ChemBase编号: 530085
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1(nnc(c1)c1c(c(OC)ccc1)OC)C(c1onc(c1)CC)C
• Canonical SMILES: COc1c(OC)cccc1c1nnn(c1)C(c1onc(c1)CC)C
• InChI: InChI=1S/C17H20N4O3/c1-5-12-9-16(24-19-12)11(2)21-10-14(18-20-21)13-7-6-8-15(22-3)17(13)23-4/h6-11H,5H2,1-4H3
• InChIKey: ZDAAKQRKUBHVJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dimethoxyphenyl)-1-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(2,3-dimethoxyphenyl)-1-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-1,2,3-triazole
• 别名: 4-(2,3-dimethoxyphenyl)-1-[1-(3-ethylisoxazol-5-yl)ethyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9954457
• LogD (pH = 7.4): 2.9954636
• Log P: 2.9954638
• 摩尔折射率: 100.5783 cm^3
• 极化性: 35.03845 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: 1.68
• LOG S: -3.03
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6