5-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 667602
• Molecular Formular: C17H17N3O5
• Molecular Mass: 343.33398
• Monoisotopic Mass: 343.11682066
• SMILES: c1(C(=O)N2C(Cc3c(C2)nc[nH]3)C(=O)O)c2c(oc1C)CCCC2=O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C17H17N3O5/c1-8-14(15-12(21)3-2-4-13(15)25-8)16(22)20-6-10-9(18-7-19-10)5-11(20)17(23)24/h7,11H,2-6H2,1H3,(H,18,19)(H,23,24)
• InChIKey: IWUOUYRXKNALSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5986085
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5711074
• LogD (pH = 7.4): -2.7968218
• Log P: -1.4922193
• Molar Refractivity: 87.0657 cm^3
• Polarizability: 32.217484 Å^3
• Polar Surface Area: 116.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.5
• LOG S: -2.59
• Polar Surface Area: 116.5 Å^2
• Rotatable Bonds: 2