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

• ChemBase编号: 770455
• 分子式: C14H15N3O
• 平均质量: 241.2884
• 单一同位素质量: 241.12151212
• SMILES: c1(nc2c([nH]1)CCNC2)c1c2OCCc2ccc1
• Canonical SMILES: C1NCc2c(C1)[nH]c(n2)c1cccc2c1OCC2
• InChI: InChI=1S/C14H15N3O/c1-2-9-5-7-18-13(9)10(3-1)14-16-11-4-6-15-8-12(11)17-14/h1-3,15H,4-8H2,(H,16,17)
• InChIKey: BBFDGCSRHODBKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.909432
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4226413
• LogD (pH = 7.4): 0.3059454
• Log P: 1.1327722
• 摩尔折射率: 79.9105 cm^3
• 极化性: 27.205116 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: 0.8
• LOG S: -0.64
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 1