N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase ID: 635852
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: N1(C(=O)CCC1)CCC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCN1CCCC1=O
• InChI: InChI=1S/C18H24N2O4/c1-23-15-5-4-14-9-13(12-24-16(14)10-15)11-19-17(21)6-8-20-7-2-3-18(20)22/h4-5,10,13H,2-3,6-9,11-12H2,1H3,(H,19,21)
• InChIKey: PXKVAFLJRVRYSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(2-oxopyrrolidin-1-yl)propanamide
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(2-oxopyrrolidin-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.428265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40658462
• LogD (pH = 7.4): 0.4065847
• Log P: 0.40658474
• Molar Refractivity: 89.5927 cm^3
• Polarizability: 34.764053 Å^3
• Polar Surface Area: 67.87 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: 0.78
• LOG S: -2.29
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6