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

• ChemBase编号: 516431
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: n1c(nn(c1C1COCC1)c1cc2c(OCCO2)cc1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nn(c(n1)C1COCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H19N3O4/c1-12-2-4-16(26-12)18-20-19(13-6-7-23-11-13)22(21-18)14-3-5-15-17(10-14)25-9-8-24-15/h2-5,10,13H,6-9,11H2,1H3
• InChIKey: GWRIGSCWOMZYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methylfuran-2-yl)-5-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methylfuran-2-yl)-5-(oxolan-3-yl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methyl-2-furyl)-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): 2.5644505
• LogD (pH = 7.4): 2.5644543
• Log P: 2.5644543
• 摩尔折射率: 105.9393 cm^3
• 极化性: 37.009308 Å^3
• 极化表面积: 71.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.09
• 极化表面积: 71.54 Å^2
• 可自由旋转的化学键: 3