N-[4-(4-{[(2,6-dimethoxyphenyl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]furan-3-carboxamide

• ChemBase ID: 469499
• Molecular Formular: C25H23N3O6
• Molecular Mass: 461.46662
• Monoisotopic Mass: 461.15868547
• SMILES: n1c(oc(c1CNC(=O)c1c(OC)cccc1OC)C)c1ccc(NC(=O)c2cocc2)cc1
• Canonical SMILES: COc1cccc(c1C(=O)NCc1nc(oc1C)c1ccc(cc1)NC(=O)c1ccoc1)OC
• InChI: InChI=1S/C25H23N3O6/c1-15-19(13-26-24(30)22-20(31-2)5-4-6-21(22)32-3)28-25(34-15)16-7-9-18(10-8-16)27-23(29)17-11-12-33-14-17/h4-12,14H,13H2,1-3H3,(H,26,30)(H,27,29)
• InChIKey: RUIIEFUVLVDVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[(2,6-dimethoxyphenyl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]furan-3-carboxamide
• IUPAC Traditional name: N-[4-(4-{[(2,6-dimethoxyphenyl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]furan-3-carboxamide
• Synonyms: N-[4-(4-{[(2,6-dimethoxybenzoyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.797267
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9365127
• LogD (pH = 7.4): 2.9365015
• Log P: 2.936518
• Molar Refractivity: 136.0575 cm^3
• Polarizability: 47.168655 Å^3
• Polar Surface Area: 115.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.76
• LOG S: -5.94
• Polar Surface Area: 115.83 Å^2
• Rotatable Bonds: 6