methyl 5-(5-methoxyfuran-2-carbonyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate

• ChemBase编号: 628853
• 分子式: C14H15N3O5
• 平均质量: 305.286
• 单一同位素质量: 305.1011706
• SMILES: N1(C(=O)c2oc(cc2)OC)C(Cc2c(C1)[nH]cn2)C(=O)OC
• Canonical SMILES: COC(=O)C1Cc2nc[nH]c2CN1C(=O)c1ccc(o1)OC
• InChI: InChI=1S/C14H15N3O5/c1-20-12-4-3-11(22-12)13(18)17-6-9-8(15-7-16-9)5-10(17)14(19)21-2/h3-4,7,10H,5-6H2,1-2H3,(H,15,16)
• InChIKey: IKMFUKBECAPUGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(5-methoxyfuran-2-carbonyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• IUPAC传统名: methyl 5-(5-methoxyfuran-2-carbonyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• 别名: methyl 5-(5-methoxy-2-furoyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate

理论计算性质

JChem

• Acid pKa: 12.296886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9137524
• LogD (pH = 7.4): -0.3283208
• Log P: -0.30534557
• 摩尔折射率: 73.8129 cm^3
• 极化性: 28.378672 Å^3
• 极化表面积: 97.66 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: 1
• Log P: -0.05
• LOG S: -3.26
• 极化表面积: 97.66 Å^2
• 可自由旋转的化学键: 2