5-({[(4-methyl-2-oxo-2H-chromen-7-yl)methyl](propan-2-yl)amino}methyl)pyrrolidin-2-one

• ChemBase ID: 606412
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: c12oc(=O)cc(c1ccc(c2)CN(CC1NC(=O)CC1)C(C)C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H24N2O3/c1-12(2)21(11-15-5-7-18(22)20-15)10-14-4-6-16-13(3)8-19(23)24-17(16)9-14/h4,6,8-9,12,15H,5,7,10-11H2,1-3H3,(H,20,22)
• InChIKey: LUCFADQGUAKRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(4-methyl-2-oxo-2H-chromen-7-yl)methyl](propan-2-yl)amino}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-({isopropyl[(4-methyl-2-oxochromen-7-yl)methyl]amino}methyl)pyrrolidin-2-one
• Synonyms: 5-({isopropyl[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]amino}methyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.037324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9241575
• LogD (pH = 7.4): 0.77904963
• Log P: 2.1061668
• Molar Refractivity: 93.4998 cm^3
• Polarizability: 36.114075 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -2.74
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5