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

• ChemBase编号: 548545
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(nc(n1)CC(=O)N)COCC1OCCCC1)c1cc2c(cc1)CCC2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)COCC1CCCCO1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H26N4O3/c21-18(25)11-19-22-20(13-26-12-17-6-1-2-9-27-17)24(23-19)16-8-7-14-4-3-5-15(14)10-16/h7-8,10,17H,1-6,9,11-13H2,(H2,21,25)
• InChIKey: BCKZRASRPXRHPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-5-yl)-5-[(oxan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-5-yl)-5-[(oxan-2-ylmethoxy)methyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2,3-dihydro-1H-inden-5-yl)-5-[(tetrahydro-2H-pyran-2-ylmethoxy)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.519654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5420845
• LogD (pH = 7.4): 2.542087
• Log P: 2.542087
• 摩尔折射率: 103.0155 cm^3
• 极化性: 39.602142 Å^3
• 极化表面积: 92.26 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: 1
• Log P: 2.22
• LOG S: -3.8
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 7