2-[1-(2,3-dihydro-1H-inden-4-yl)-5-(1,4-dioxan-2-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 847791
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1(c(nc(n1)CC(=O)N)C1OCCOC1)c1c2c(ccc1)CCC2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C1COCCO1)c1cccc2c1CCC2
• InChI: InChI=1S/C17H20N4O3/c18-15(22)9-16-19-17(14-10-23-7-8-24-14)21(20-16)13-6-2-4-11-3-1-5-12(11)13/h2,4,6,14H,1,3,5,7-10H2,(H2,18,22)
• InChIKey: JCWLNCNJCALCGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-4-yl)-5-(1,4-dioxan-2-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-4-yl)-5-(1,4-dioxan-2-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-4-yl)-5-(1,4-dioxan-2-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.811336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6872481
• LogD (pH = 7.4): 1.68725
• Log P: 1.6872501
• 摩尔折射率: 88.9796 cm^3
• 极化性: 34.09226 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.77
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4