methyl 4-{[4-(4-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}benzoate

• ChemBase编号: 221808
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: N1(C(=O)Nc2ccc(C(=O)OC)cc2)C(c2c(nc[nH]2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1[nH]cn2)C(=O)Nc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H22N4O4/c1-29-17-9-5-14(6-10-17)20-19-18(23-13-24-19)11-12-26(20)22(28)25-16-7-3-15(4-8-16)21(27)30-2/h3-10,13,20H,11-12H2,1-2H3,(H,23,24)(H,25,28)
• InChIKey: JCDZEPHPMNLIBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(4-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}benzoate
• IUPAC传统名: methyl 4-[4-(4-methoxyphenyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]benzoate

登记号

• PubChem SID: 164277718
• PubChem CID: 42648905

理论计算性质

• Acid pKa: 11.985789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9749514
• LogD (pH = 7.4): 2.5304868
• Log P: 2.5505247
• 摩尔折射率: 112.3391 cm^3
• 极化性: 42.24838 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds