N-(3-{4-[(2-cyclohexylacetamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-2-methylfuran-3-carboxamide

• ChemBase ID: 331902
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: n1c(oc(c1CNC(=O)CC1CCCCC1)C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: O=C(CC1CCCCC1)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C25H29N3O4/c1-16-21(11-12-31-16)24(30)27-20-10-6-9-19(14-20)25-28-22(17(2)32-25)15-26-23(29)13-18-7-4-3-5-8-18/h6,9-12,14,18H,3-5,7-8,13,15H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: NZSQKVKUIYNOCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{4-[(2-cyclohexylacetamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-2-methylfuran-3-carboxamide
• IUPAC Traditional name: N-(3-{4-[(2-cyclohexylacetamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-2-methylfuran-3-carboxamide
• Synonyms: N-[3-(4-{[(cyclohexylacetyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2-methyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.812658
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8993464
• LogD (pH = 7.4): 3.8993351
• Log P: 3.8993511
• Molar Refractivity: 133.3876 cm^3
• Polarizability: 46.649952 Å^3
• Polar Surface Area: 97.37 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: 3.6
• LOG S: -6.67
• Polar Surface Area: 97.37 Å^2
• Rotatable Bonds: 7