2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 769573
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: n1(c(nc(n1)CC(=O)N)COCC1OCCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)COCC1CCCO1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H22N4O5/c19-16(23)9-17-20-18(11-24-10-13-2-1-5-25-13)22(21-17)12-3-4-14-15(8-12)27-7-6-26-14/h3-4,8,13H,1-2,5-7,9-11H2,(H2,19,23)
• InChIKey: WAAVBBSJFOQXBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(oxolan-2-ylmethoxy)methyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(tetrahydrofuran-2-ylmethoxy)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.08167
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.60673267
• LogD (pH = 7.4): 0.6067352
• Log P: 0.6067353
• 摩尔折射率: 96.4907 cm^3
• 极化性: 37.493053 Å^3
• 极化表面积: 110.72 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: 7
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.41
• 极化表面积: 110.72 Å^2
• 可自由旋转的化学键: 7