3-[1-(furan-2-carbonyl)piperidin-4-yl]-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase ID: 853279
• Molecular Formular: C19H20N4O5
• Molecular Mass: 384.3859
• Monoisotopic Mass: 384.14336976
• SMILES: C(=O)(N1CCC(NC(=O)Nc2cc3c(NC(=O)CO3)cc2)CC1)c1occc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCC(=O)N2)NC1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C19H20N4O5/c24-17-11-28-16-10-13(3-4-14(16)22-17)21-19(26)20-12-5-7-23(8-6-12)18(25)15-2-1-9-27-15/h1-4,9-10,12H,5-8,11H2,(H,22,24)(H2,20,21,26)
• InChIKey: GJLBWIKFTVHGHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(furan-2-carbonyl)piperidin-4-yl]-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC Traditional name: 3-[1-(furan-2-carbonyl)piperidin-4-yl]-1-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)urea
• Synonyms: N-[1-(2-furoyl)piperidin-4-yl]-N'-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.662005
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.050576095
• LogD (pH = 7.4): 0.050553814
• Log P: 0.050576385
• Molar Refractivity: 102.0452 cm^3
• Polarizability: 37.23298 Å^3
• Polar Surface Area: 112.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.05
• LOG S: -3.27
• Polar Surface Area: 112.91 Å^2
• Rotatable Bonds: 3