3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)propanamide

• ChemBase ID: 324424
• Molecular Formular: C25H28N2O5
• Molecular Mass: 436.50022
• Monoisotopic Mass: 436.19982201
• SMILES: N1C(Cc2cc3c(OCO3)cc2)(CCC(=O)NCC2c3c(CCO2)cccc3)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C25H28N2O5/c28-23(26-15-22-19-4-2-1-3-18(19)9-12-30-22)7-10-25(11-8-24(29)27-25)14-17-5-6-20-21(13-17)32-16-31-20/h1-6,13,22H,7-12,14-16H2,(H,26,28)(H,27,29)
• InChIKey: RMDOMKWQDKKMGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)propanamide
• IUPAC Traditional name: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)propanamide
• Synonyms: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7886915
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.237838
• LogD (pH = 7.4): 2.237838
• Log P: 2.2378383
• Molar Refractivity: 117.846 cm^3
• Polarizability: 46.06846 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.15
• LOG S: -2.8
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7