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

• ChemBase编号: 740975
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2c(cc1)CCC2)c1oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)c1nc(nn1c1ccc2c(c1)CCC2)CC(=O)N
• InChI: InChI=1S/C18H18N4O3/c1-24-17-8-7-14(25-17)18-20-16(10-15(19)23)21-22(18)13-6-5-11-3-2-4-12(11)9-13/h5-9H,2-4,10H2,1H3,(H2,19,23)
• InChIKey: OUNNJBDBVPKSKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.336641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7125268
• LogD (pH = 7.4): 2.7125273
• Log P: 2.7125273
• 摩尔折射率: 102.4747 cm^3
• 极化性: 35.72547 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.18
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5