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

• ChemBase编号: 723684
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(n(nc(n1)C)c1cc2c(OCCO2)cc1)c1ncccc1C
• Canonical SMILES: Cc1nn(c(n1)c1ncccc1C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H16N4O2/c1-11-4-3-7-18-16(11)17-19-12(2)20-21(17)13-5-6-14-15(10-13)23-9-8-22-14/h3-7,10H,8-9H2,1-2H3
• InChIKey: CFIUWVCJGHUJRI-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]-3-methylpyridine
• IUPAC传统名: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]-3-methylpyridine
• 别名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-3-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9755166
• LogD (pH = 7.4): 2.9755337
• Log P: 2.9755337
• 摩尔折射率: 96.7895 cm^3
• 极化性: 33.733757 Å^3
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.02
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 2