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

• ChemBase编号: 862576
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c12C(N(Cc3cc4c(OCCO4)cc3)CCc1[nH]cn2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H20FN3O2/c22-16-3-1-2-15(11-16)21-20-17(23-13-24-20)6-7-25(21)12-14-4-5-18-19(10-14)27-9-8-26-18/h1-5,10-11,13,21H,6-9,12H2,(H,23,24)
• InChIKey: RWZGKSNQAJZQQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9926317
• LogD (pH = 7.4): 2.8666165
• Log P: 2.9255695
• 摩尔折射率: 100.4751 cm^3
• 极化性: 38.371883 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.7
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3