2-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 512940
• Molecular Formular: C19H15N3O3
• Molecular Mass: 333.3407
• Monoisotopic Mass: 333.11134136
• SMILES: c12nc(c3c4oc5c(c4ccc3)cccc5)[nH]c2CCNC1C(=O)O
• Canonical SMILES: OC(=O)C1NCCc2c1nc([nH]2)c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C19H15N3O3/c23-19(24)16-15-13(8-9-20-16)21-18(22-15)12-6-3-5-11-10-4-1-2-7-14(10)25-17(11)12/h1-7,16,20H,8-9H2,(H,21,22)(H,23,24)
• InChIKey: VHRMSRQYUFLLDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 2-dibenzo[b,d]furan-4-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2944472
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.37188724
• LogD (pH = 7.4): -0.18991135
• Log P: 0.35525978
• Molar Refractivity: 101.2866 cm^3
• Polarizability: 37.922607 Å^3
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.1
• LOG S: -6.6
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 2