5-[3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 625305
• Molecular Formular: C18H18N4O5
• Molecular Mass: 370.35932
• Monoisotopic Mass: 370.1277197
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CCn1c(=O)oc2c1cc(cc2)C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)CCn1c(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C18H18N4O5/c1-10-2-3-15-13(6-10)21(18(26)27-15)5-4-16(23)22-8-12-11(19-9-20-12)7-14(22)17(24)25/h2-3,6,9,14H,4-5,7-8H2,1H3,(H,19,20)(H,24,25)
• InChIKey: WSGBVOOQGNCAFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0996752
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2120272
• LogD (pH = 7.4): -2.4333665
• Log P: -1.1372237
• Molar Refractivity: 92.9935 cm^3
• Polarizability: 35.493816 Å^3
• Polar Surface Area: 115.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.43
• LOG S: -2.27
• Polar Surface Area: 121.43 Å^2
• Rotatable Bonds: 4