N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 436202
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: C1(C(=O)NCc2cc3c(OCCC3)cc2)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C18H24N2O4/c1-23-8-6-20-12-15(10-17(20)21)18(22)19-11-13-4-5-16-14(9-13)3-2-7-24-16/h4-5,9,15H,2-3,6-8,10-12H2,1H3,(H,19,22)
• InChIKey: HSIIORNDVLENNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.337189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44373566
• LogD (pH = 7.4): 0.4437357
• Log P: 0.44373572
• Molar Refractivity: 89.9893 cm^3
• Polarizability: 34.702747 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: 2.24
• LOG S: -3.54
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6