5-(5-phenoxyfuran-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 675950
• 分子式: C18H15N3O5
• 平均质量: 353.3288
• 单一同位素质量: 353.1011706
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1oc(cc1)Oc1ccccc1
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C18H15N3O5/c22-17(13-6-7-14(26-13)25-11-4-2-1-3-5-11)21-9-8-12-15(20-10-19-12)16(21)18(23)24/h1-7,10,16H,8-9H2,(H,19,20)(H,23,24)
• InChIKey: GRLCOTNXKRFEBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-phenoxyfuran-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-(5-phenoxyfuran-2-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-(5-phenoxy-2-furoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8970833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.060423408
• LogD (pH = 7.4): -1.3086317
• Log P: 0.07566175
• 摩尔折射率: 89.1376 cm^3
• 极化性: 34.022785 Å^3
• 极化表面积: 108.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.92
• 极化表面积: 108.66 Å^2
• 可自由旋转的化学键: 4