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 ID: 555992
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 5-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.7166767
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0308353
• LogD (pH = 7.4): -0.22553454
• Log P: 1.1158733
• Molar Refractivity: 99.2687 cm^3
• Polarizability: 38.449604 Å^3
• Polar Surface Area: 99.43 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: 1.98
• LOG S: -3.57
• Polar Surface Area: 99.43 Å^2