N-({2-[3-(2,5-dimethylfuran-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-(propan-2-yl)oxane-4-carboxamide

• ChemBase ID: 622618
• Molecular Formular: C27H33N3O5
• Molecular Mass: 479.56802
• Monoisotopic Mass: 479.24202117
• SMILES: c1(C(=O)Nc2cc(c3nc(c(o3)C)CNC(=O)C3CC(OCC3)C(C)C)ccc2)c(oc(c1)C)C
• Canonical SMILES: O=C(C1CCOC(C1)C(C)C)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C27H33N3O5/c1-15(2)24-13-19(9-10-33-24)25(31)28-14-23-18(5)35-27(30-23)20-7-6-8-21(12-20)29-26(32)22-11-16(3)34-17(22)4/h6-8,11-12,15,19,24H,9-10,13-14H2,1-5H3,(H,28,31)(H,29,32)
• InChIKey: ATVQTHFADJQYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[3-(2,5-dimethylfuran-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-(propan-2-yl)oxane-4-carboxamide
• IUPAC Traditional name: N-({2-[3-(2,5-dimethylfuran-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-isopropyloxane-4-carboxamide
• Synonyms: N-[(2-{3-[(2,5-dimethyl-3-furoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-isopropyltetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.999304
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5218801
• LogD (pH = 7.4): 3.5218742
• Log P: 3.5218847
• Molar Refractivity: 144.9251 cm^3
• Polarizability: 50.95871 Å^3
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.53
• LOG S: -7.18
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 6