2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase编号: 620191
• 分子式: C16H14N4O4
• 平均质量: 326.30676
• 单一同位素质量: 326.10150495
• SMILES: c1(n(ncn1)c1cc2c(OCCO2)cc1)c1cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)c1ncnn1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H14N4O4/c1-22-15-8-17-11(7-12(15)21)16-18-9-19-20(16)10-2-3-13-14(6-10)24-5-4-23-13/h2-3,6-9H,4-5H2,1H3,(H,17,21)
• InChIKey: PUZSSGCGJFDOBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-5-methoxy-1H-pyridin-4-one
• 别名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-5-methoxypyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.024193
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7276229
• LogD (pH = 7.4): 0.7266541
• Log P: 0.7276355
• 摩尔折射率: 87.9885 cm^3
• 极化性: 32.681778 Å^3
• 极化表面积: 87.5 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: 0.36
• LOG S: -0.88
• 极化表面积: 91.26 Å^2
• 可自由旋转的化学键: 3