N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-methylfuran-3-carboxamide

• ChemBase ID: 617154
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccc(cc2)OC)c(occ1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1ccoc1C
• InChI: InChI=1S/C19H22N2O4/c1-13-17(8-10-25-13)19(23)20-15-11-18(22)21(12-15)9-7-14-3-5-16(24-2)6-4-14/h3-6,8,10,15H,7,9,11-12H2,1-2H3,(H,20,23)
• InChIKey: CVQCOWQAUDIPOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-methylfuran-3-carboxamide
• IUPAC Traditional name: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-methylfuran-3-carboxamide
• Synonyms: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-methyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.574454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4864798
• LogD (pH = 7.4): 1.4864798
• Log P: 1.4864798
• Molar Refractivity: 93.6278 cm^3
• Polarizability: 35.464554 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -3.18
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5