5-[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole

• ChemBase编号: 838056
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1(nnc(c2nc(no2)CCOC)c1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COCCc1noc(n1)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c1-26-13-12-18-21-20(27-23-18)17-14-25(24-22-17)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,19H,12-13H2,1H3
• InChIKey: CQLPXUURBOSIDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(diphenylmethyl)-1,2,3-triazol-4-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
• 别名: 5-[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.057063
• LogD (pH = 7.4): 4.057063
• Log P: 4.057063
• 摩尔折射率: 123.3367 cm^3
• 极化性: 38.752445 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.29
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 7