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

• ChemBase编号: 427226
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c1(n(nc(n1)C)c1cc2c(OCCO2)cc1)c1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)c1nc(nn1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H17N3O4/c1-11-19-18(14-5-4-13(23-2)10-15(14)22)21(20-11)12-3-6-16-17(9-12)25-8-7-24-16/h3-6,9-10,22H,7-8H2,1-2H3
• InChIKey: ZUFJQVJUXAVNHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-5-methoxyphenol
• IUPAC传统名: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]-5-methoxyphenol
• 别名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-5-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.36707
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.846238
• LogD (pH = 7.4): 2.8025656
• Log P: 2.8468463
• 摩尔折射率: 102.7213 cm^3
• 极化性: 35.984066 Å^3
• 极化表面积: 78.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.77
• 极化表面积: 78.63 Å^2
• 可自由旋转的化学键: 3