methyl 5-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate

• ChemBase编号: 585927
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: N1(C(=O)c2oc3c(c2C)ccc(c3)OC)C(Cc2c(C1)[nH]cn2)C(=O)OC
• Canonical SMILES: COC(=O)C1Cc2nc[nH]c2CN1C(=O)c1oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C19H19N3O5/c1-10-12-5-4-11(25-2)6-16(12)27-17(10)18(23)22-8-14-13(20-9-21-14)7-15(22)19(24)26-3/h4-6,9,15H,7-8H2,1-3H3,(H,20,21)
• InChIKey: AAMTVDQWSNNOFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• IUPAC传统名: methyl 5-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• 别名: methyl 5-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-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): 0.5292559
• LogD (pH = 7.4): 1.1146874
• Log P: 1.1376626
• 摩尔折射率: 95.9285 cm^3
• 极化性: 37.515247 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: 1.76
• LOG S: -3.4
• 极化表面积: 97.66 Å^2
• 可自由旋转的化学键: 4