5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 520319
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H17N3O4/c20-16(21)13-6-11-12(18-9-17-11)8-19(13)7-10-1-2-14-15(5-10)23-4-3-22-14/h1-2,5,9,13H,3-4,6-8H2,(H,17,18)(H,20,21)
• InChIKey: NOJSWAUUJDKBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.8465848
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6168668
• LogD (pH = 7.4): -2.07758
• Log P: -1.5794978
• Molar Refractivity: 81.7307 cm^3
• Polarizability: 31.606173 Å^3
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.33
• LOG S: -3.85
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 3