5-(1-benzoxepine-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 528569
• Molecular Formular: C18H15N3O4
• Molecular Mass: 337.3294
• Monoisotopic Mass: 337.10625598
• SMILES: N1(C(=O)C2=Cc3c(OC=C2)cccc3)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C18H15N3O4/c22-17(12-5-6-25-16-4-2-1-3-11(16)7-12)21-9-14-13(19-10-20-14)8-15(21)18(23)24/h1-7,10,15H,8-9H2,(H,19,20)(H,23,24)
• InChIKey: XSGUMPSAOPTPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzoxepine-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-(1-benzoxepine-4-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-(1-benzoxepin-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.384175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.71395147
• LogD (pH = 7.4): -1.9373462
• Log P: -0.63719666
• Molar Refractivity: 90.0299 cm^3
• Polarizability: 33.87424 Å^3
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.2
• LOG S: -3.14
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 2