3-{[5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 589831
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: n1(c(=O)oc2c1cccc2)CC1c2c([nH]cn2)CCN1Cc1occc1
• Canonical SMILES: O=c1oc2c(n1CC1N(CCc3c1nc[nH]3)Cc1ccco1)cccc2
• InChI: InChI=1S/C19H18N4O3/c24-19-23(15-5-1-2-6-17(15)26-19)11-16-18-14(20-12-21-18)7-8-22(16)10-13-4-3-9-25-13/h1-6,9,12,16H,7-8,10-11H2,(H,20,21)
• InChIKey: JNYRNQZIIXJBHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{[5-(furan-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]methyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{[5-(2-furylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]methyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.983971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6870124
• LogD (pH = 7.4): 1.5651338
• Log P: 1.6296765
• Molar Refractivity: 94.4907 cm^3
• Polarizability: 36.117104 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -1.9
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 4