N-(4-{4-[(cyclohexylformamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-5-(methoxymethyl)furan-2-carboxamide

• ChemBase ID: 383778
• Molecular Formular: C25H29N3O5
• Molecular Mass: 451.51486
• Monoisotopic Mass: 451.21072104
• SMILES: n1c(oc(c1CNC(=O)C1CCCCC1)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C25H29N3O5/c1-16-21(14-26-23(29)17-6-4-3-5-7-17)28-25(32-16)18-8-10-19(11-9-18)27-24(30)22-13-12-20(33-22)15-31-2/h8-13,17H,3-7,14-15H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: CXPXYQXQVNXLHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{4-[(cyclohexylformamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-5-(methoxymethyl)furan-2-carboxamide
• IUPAC Traditional name: N-(4-{4-[(cyclohexylformamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-5-(methoxymethyl)furan-2-carboxamide
• Synonyms: N-[4-(4-{[(cyclohexylcarbonyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-(methoxymethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963178
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.226961
• LogD (pH = 7.4): 3.2268543
• Log P: 3.2269673
• Molar Refractivity: 134.9849 cm^3
• Polarizability: 47.429733 Å^3
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.6
• LOG S: -6.12
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 7