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

• ChemBase编号: 321695
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: n1c(n(nc1c1ccncc1)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cn1nc(nc1c1ccc2c(c1)OCCO2)c1ccncc1
• InChI: InChI=1S/C16H14N4O2/c1-20-16(18-15(19-20)11-4-6-17-7-5-11)12-2-3-13-14(10-12)22-9-8-21-13/h2-7,10H,8-9H2,1H3
• InChIKey: TUBOGGDPZBZEJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2792203
• LogD (pH = 7.4): 2.2803628
• Log P: 2.2803774
• 摩尔折射率: 113.4487 cm^3
• 极化性: 31.96516 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: 2.93
• LOG S: -3.85
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 2