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

• ChemBase编号: 740704
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: n1(c2nc(c(c3cc4c(OCCO4)cc3)cc2)C)cnnc1
• Canonical SMILES: Cc1nc(ccc1c1ccc2c(c1)OCCO2)n1cnnc1
• InChI: InChI=1S/C16H14N4O2/c1-11-13(3-5-16(19-11)20-9-17-18-10-20)12-2-4-14-15(8-12)22-7-6-21-14/h2-5,8-10H,6-7H2,1H3
• InChIKey: ITIXMNACKZSWHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4193928
• LogD (pH = 7.4): 1.4441468
• Log P: 1.4444718
• 摩尔折射率: 93.0643 cm^3
• 极化性: 31.975473 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: 1.67
• LOG S: -2.77
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 2