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

• ChemBase ID: 441514
• Molecular Formular: C18H18N4O5
• Molecular Mass: 370.35932
• Monoisotopic Mass: 370.1277197
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CCN1C(=O)COc2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C18H18N4O5/c23-14(22-7-5-11-16(20-10-19-11)17(22)18(25)26)6-8-21-12-3-1-2-4-13(12)27-9-15(21)24/h1-4,10,17H,5-9H2,(H,19,20)(H,25,26)
• InChIKey: KZFHAGNUGIPXPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.884531
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.007681
• LogD (pH = 7.4): -3.2556765
• Log P: -1.8721261
• Molar Refractivity: 92.6634 cm^3
• Polarizability: 35.57331 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: -0.28
• LOG S: -2.97
• Polar Surface Area: 115.83 Å^2
• Rotatable Bonds: 4