1-[4-(furan-2-ylmethoxy)phenyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase ID: 774948
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: C1(=O)N(CCNC(=O)Nc2ccc(OCc3occc3)cc2)CCCO1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCc1ccco1)NCCN1CCCOC1=O
• InChI: InChI=1S/C18H21N3O5/c22-17(19-8-10-21-9-2-12-25-18(21)23)20-14-4-6-15(7-5-14)26-13-16-3-1-11-24-16/h1,3-7,11H,2,8-10,12-13H2,(H2,19,20,22)
• InChIKey: QZHHPPPEXBOJHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(furan-2-ylmethoxy)phenyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC Traditional name: 1-[4-(furan-2-ylmethoxy)phenyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• Synonyms: N-[4-(2-furylmethoxy)phenyl]-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1871
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4814
• LogD (pH = 7.4): 1.4813999
• Log P: 1.4814
• Molar Refractivity: 94.7714 cm^3
• Polarizability: 35.77358 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.66
• LOG S: -3.24
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 7