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

• ChemBase编号: 639279
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c12c([nH]cn1)CCN(C2)Cc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: CC1(C)Oc2c(C1)cc(cc2)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H21N3O/c1-17(2)8-13-7-12(3-4-16(13)21-17)9-20-6-5-14-15(10-20)19-11-18-14/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,18,19)
• InChIKey: GZJXCULIEJGXMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.044271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0039042265
• LogD (pH = 7.4): 1.6155319
• Log P: 1.9126747
• 摩尔折射率: 83.7732 cm^3
• 极化性: 32.0516 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.03
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 2