5-{[5-(oxan-2-yl)furan-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 658543
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c12c([nH]cn1)CCN(C2)Cc1oc(cc1)C1OCCCC1
• Canonical SMILES: C1CCC(OC1)c1ccc(o1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H21N3O2/c1-2-8-20-15(3-1)16-5-4-12(21-16)9-19-7-6-13-14(10-19)18-11-17-13/h4-5,11,15H,1-3,6-10H2,(H,17,18)
• InChIKey: UWFWKHPVLOQSHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(oxan-2-yl)furan-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-{[5-(oxan-2-yl)furan-2-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1520963
• LogD (pH = 7.4): 1.0182313
• Log P: 1.0994635
• 摩尔折射率: 80.5911 cm^3
• 极化性: 30.852474 Å^3
• 极化表面积: 54.29 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: 0.81
• LOG S: -0.98
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 3