1-(2,3-dihydro-1H-inden-5-yl)-5-[(2-methoxyethoxy)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 421048
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1(nc(nc1COCCOC)C1CCOCC1)c1cc2c(cc1)CCC2
• Canonical SMILES: COCCOCc1nc(nn1c1ccc2c(c1)CCC2)C1CCOCC1
• InChI: InChI=1S/C20H27N3O3/c1-24-11-12-26-14-19-21-20(16-7-9-25-10-8-16)22-23(19)18-6-5-15-3-2-4-17(15)13-18/h5-6,13,16H,2-4,7-12,14H2,1H3
• InChIKey: FNRPOMUTRMBDRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-5-yl)-5-[(2-methoxyethoxy)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-5-yl)-5-[(2-methoxyethoxy)methyl]-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-5-yl)-5-[(2-methoxyethoxy)methyl]-3-(tetrahydro-2H-pyran-4-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): 2.9497647
• LogD (pH = 7.4): 2.9497702
• Log P: 2.9497705
• 摩尔折射率: 101.7877 cm^3
• 极化性: 38.99981 Å^3
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.28
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 7