1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(oxolan-3-yl)-1H-1,2,3-triazole

• ChemBase编号: 510584
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1nc(cn1Cc1c(cc2c(c1)CCC2)OC)C1COCC1
• Canonical SMILES: COc1cc2CCCc2cc1Cn1nnc(c1)C1COCC1
• InChI: InChI=1S/C17H21N3O2/c1-21-17-8-13-4-2-3-12(13)7-15(17)9-20-10-16(18-19-20)14-5-6-22-11-14/h7-8,10,14H,2-6,9,11H2,1H3
• InChIKey: HPJJXVUGUSMZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(oxolan-3-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(oxolan-3-yl)-1,2,3-triazole
• 别名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.858429
• LogD (pH = 7.4): 2.858432
• Log P: 2.8584323
• 摩尔折射率: 95.8626 cm^3
• 极化性: 32.02786 Å^3
• 极化表面积: 49.17 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: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.2
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 4