1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 821564
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1(c(nc(n1)CC(C)C)C1COCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(Cc1nn(c(n1)C1COCC1)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H23N3O3/c1-12(2)9-17-19-18(13-5-6-22-11-13)21(20-17)14-3-4-15-16(10-14)24-8-7-23-15/h3-4,10,12-13H,5-9,11H2,1-2H3
• InChIKey: ZPLPGNLAIPPWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isobutyl-5-(tetrahydrofuran-3-yl)-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): 2.8860352
• LogD (pH = 7.4): 2.8861325
• Log P: 2.8861337
• 摩尔折射率: 91.3885 cm^3
• 极化性: 35.369213 Å^3
• 极化表面积: 58.4 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: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.25
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 4