5-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 555992
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: C1(N(C(=O)Cc2c3c(oc2)c(c(cc3C)C)C)CCc2c1nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C20H21N3O4/c1-10-6-11(2)16-13(8-27-19(16)12(10)3)7-15(24)23-5-4-14-17(22-9-21-14)18(23)20(25)26/h6,8-9,18H,4-5,7H2,1-3H3,(H,21,22)(H,25,26)
• InChIKey: BGNQWBJQVFVSPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.7166767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0308353
• LogD (pH = 7.4): -0.22553454
• Log P: 1.1158733
• 摩尔折射率: 99.2687 cm^3
• 极化性: 38.449604 Å^3
• 极化表面积: 99.43 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.57
• 极化表面积: 99.43 Å^2