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

• ChemBase编号: 473011
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c12C(c3cc4c(OC(C4)(C)C)cc3)NCCc2[nH]cn1
• Canonical SMILES: CC1(C)Oc2c(C1)cc(cc2)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H19N3O/c1-16(2)8-11-7-10(3-4-13(11)20-16)14-15-12(5-6-17-14)18-9-19-15/h3-4,7,9,14,17H,5-6,8H2,1-2H3,(H,18,19)
• InChIKey: LEBJTQSOBJXCBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.943981
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.023077669
• LogD (pH = 7.4): 1.4232368
• Log P: 1.741583
• 摩尔折射率: 78.2238 cm^3
• 极化性: 30.206293 Å^3
• 极化表面积: 49.94 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: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -1.73
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 1