3-(2-methylphenyl)-5-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazole

• ChemBase编号: 428113
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(c2nnn(c2)CC2OCCC2)onc1c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)c1nnn(c1)CC1CCCO1
• InChI: InChI=1S/C16H17N5O2/c1-11-5-2-3-7-13(11)15-17-16(23-19-15)14-10-21(20-18-14)9-12-6-4-8-22-12/h2-3,5,7,10,12H,4,6,8-9H2,1H3
• InChIKey: HKISLZOCPUOHSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-5-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-methylphenyl)-5-[1-(oxolan-2-ylmethyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazole
• 别名: 3-(2-methylphenyl)-5-[1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazol-4-yl]-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): 3.2433245
• LogD (pH = 7.4): 3.2433248
• Log P: 3.2433248
• 摩尔折射率: 117.3711 cm^3
• 极化性: 32.814747 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.19
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 4