5-(methoxymethyl)-N-{2-[methyl(phenyl)carbamoyl]phenyl}furan-2-carboxamide

• ChemBase ID: 714339
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: C(=O)(c1c(NC(=O)c2oc(cc2)COC)cccc1)N(c1ccccc1)C
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccccc1C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C21H20N2O4/c1-23(15-8-4-3-5-9-15)21(25)17-10-6-7-11-18(17)22-20(24)19-13-12-16(27-19)14-26-2/h3-13H,14H2,1-2H3,(H,22,24)
• InChIKey: GXYZWNGXSDXSHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-N-{2-[methyl(phenyl)carbamoyl]phenyl}furan-2-carboxamide
• IUPAC Traditional name: 5-(methoxymethyl)-N-{2-[methyl(phenyl)carbamoyl]phenyl}furan-2-carboxamide
• Synonyms: 5-(methoxymethyl)-N-(2-{[methyl(phenyl)amino]carbonyl}phenyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.299104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8770995
• LogD (pH = 7.4): 2.8765857
• Log P: 2.877106
• Molar Refractivity: 104.0764 cm^3
• Polarizability: 38.63373 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -3.83