1-(3-methoxyphenyl)-4-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperazin-2-one

• ChemBase ID: 550112
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(OC)ccc3)CC2)cc(oc1C)C(C)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C20H24N2O4/c1-13(2)18-11-17(14(3)26-18)20(24)21-8-9-22(19(23)12-21)15-6-5-7-16(10-15)25-4/h5-7,10-11,13H,8-9,12H2,1-4H3
• InChIKey: RMFQCYYHGOZPKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-4-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperazin-2-one
• IUPAC Traditional name: 4-(5-isopropyl-2-methylfuran-3-carbonyl)-1-(3-methoxyphenyl)piperazin-2-one
• Synonyms: 4-(5-isopropyl-2-methyl-3-furoyl)-1-(3-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.286841
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1452568
• LogD (pH = 7.4): 2.1452565
• Log P: 2.1452568
• Molar Refractivity: 98.7102 cm^3
• Polarizability: 37.212933 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.83
• LOG S: -4.22
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 4