2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 684290
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: n1c([nH]c2c1CNCC2)c1cc2c(OCCO2)cc1
• Canonical SMILES: C1COc2c(O1)cc(cc2)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C14H15N3O2/c1-2-12-13(19-6-5-18-12)7-9(1)14-16-10-3-4-15-8-11(10)17-14/h1-2,7,15H,3-6,8H2,(H,16,17)
• InChIKey: MLDZXABXVKJCGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.271003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.799803
• LogD (pH = 7.4): -0.07477855
• Log P: 0.76368743
• 摩尔折射率: 81.0951 cm^3
• 极化性: 27.950502 Å^3
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -1.12
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 1