5-{2-[bis(propan-2-yl)carbamoyl]phenyl}furan-2-carboxamide

• ChemBase ID: 861368
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: C(=O)(c1c(c2oc(C(=O)N)cc2)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1ccc(o1)C(=O)N)C(C)C)C
• InChI: InChI=1S/C18H22N2O3/c1-11(2)20(12(3)4)18(22)14-8-6-5-7-13(14)15-9-10-16(23-15)17(19)21/h5-12H,1-4H3,(H2,19,21)
• InChIKey: QROHSMHOIMDOAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[bis(propan-2-yl)carbamoyl]phenyl}furan-2-carboxamide
• IUPAC Traditional name: 5-[2-(diisopropylcarbamoyl)phenyl]furan-2-carboxamide
• Synonyms: 5-{2-[(diisopropylamino)carbonyl]phenyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.002977
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2961175
• LogD (pH = 7.4): 2.2961178
• Log P: 2.2961175
• Molar Refractivity: 89.7476 cm^3
• Polarizability: 34.86759 Å^3
• Polar Surface Area: 76.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.15
• LOG S: -3.33
• Polar Surface Area: 76.54 Å^2
• Rotatable Bonds: 5