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

• ChemBase编号: 520566
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: N1(C(=O)C2Oc3c(CC2)cccc3)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)C1CCc2c(O1)cccc2
• InChI: InChI=1S/C16H17N3O2/c20-16(19-8-7-12-13(9-19)18-10-17-12)15-6-5-11-3-1-2-4-14(11)21-15/h1-4,10,15H,5-9H2,(H,17,18)
• InChIKey: XECWDSJDADDPBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51775384
• LogD (pH = 7.4): 1.0323737
• Log P: 1.049044
• 摩尔折射率: 78.22 cm^3
• 极化性: 30.05407 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 1.33
• LOG S: -2.4
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 1