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

• ChemBase ID: 718274
• Molecular Formular: C26H29N3O5
• Molecular Mass: 463.52556
• Monoisotopic Mass: 463.21072104
• SMILES: n1c(oc(c1CNC(=O)CC1=CCCCC1)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)CC1=CCCCC1
• InChI: InChI=1S/C26H29N3O5/c1-17-22(15-27-24(30)14-18-6-4-3-5-7-18)29-26(33-17)19-8-10-20(11-9-19)28-25(31)23-13-12-21(34-23)16-32-2/h6,8-13H,3-5,7,14-16H2,1-2H3,(H,27,30)(H,28,31)
• InChIKey: WISCRFBULSJXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963158
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0099828
• LogD (pH = 7.4): 3.0098763
• Log P: 3.0099893
• Molar Refractivity: 140.41 cm^3
• Polarizability: 49.02238 Å^3
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.94
• LOG S: -6.61
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 8