1-(2H-1,3-benzodioxol-5-ylmethyl)-3-(oxan-4-yl)-5-(1,2-oxazol-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 831613
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(nc(nn1Cc1cc2c(OCO2)cc1)C1CCOCC1)c1nocc1
• Canonical SMILES: O1CCC(CC1)c1nc(n(n1)Cc1ccc2c(c1)OCO2)c1ccon1
• InChI: InChI=1S/C18H18N4O4/c1-2-15-16(25-11-24-15)9-12(1)10-22-18(14-5-8-26-21-14)19-17(20-22)13-3-6-23-7-4-13/h1-2,5,8-9,13H,3-4,6-7,10-11H2
• InChIKey: XIZUCTANSBHUAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-(oxan-4-yl)-5-(1,2-oxazol-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-(oxan-4-yl)-5-(1,2-oxazol-3-yl)-1,2,4-triazole
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-5-isoxazol-3-yl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• LogD (pH = 5.5): 2.8040082
• LogD (pH = 7.4): 2.8040109
• Log P: 2.8040109
• 摩尔折射率: 114.0617 cm^3
• 极化性: 35.490475 Å^3
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0

Provided by Chembridge

• Log P: 1.49
• LOG S: -3.06
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 0