2-(oxolan-2-ylmethyl)-5-(4H-1,2,4-triazol-4-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 729055
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: N1(C(=O)c2c(C1=O)ccc(n1cnnc1)c2)CC1OCCC1
• Canonical SMILES: O=C1N(CC2CCCO2)C(=O)c2c1cc(cc2)n1cnnc1
• InChI: InChI=1S/C15H14N4O3/c20-14-12-4-3-10(18-8-16-17-9-18)6-13(12)15(21)19(14)7-11-2-1-5-22-11/h3-4,6,8-9,11H,1-2,5,7H2
• InChIKey: IRGXWCVAMDZTEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-5-(4H-1,2,4-triazol-4-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-5-(1,2,4-triazol-4-yl)isoindole-1,3-dione
• 别名: 2-(tetrahydrofuran-2-ylmethyl)-5-(4H-1,2,4-triazol-4-yl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1382652
• LogD (pH = 7.4): 0.13839926
• Log P: 0.13840096
• 摩尔折射率: 90.6308 cm^3
• 极化性: 29.560745 Å^3
• 极化表面积: 77.32 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: 5
• 质子供体: 0
• Log P: 0.31
• LOG S: -2.95
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 3