N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 402574
• Molecular Formular: C26H32N2O5
• Molecular Mass: 452.54268
• Monoisotopic Mass: 452.23112213
• SMILES: N1C(Cc2cc(c(cc2)OC)OC)(CCC(=O)NCC2c3c(CCO2)cccc3)CCC1=O
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)NCC2OCCc3c2cccc3)CCC(=O)N1
• InChI: InChI=1S/C26H32N2O5/c1-31-21-8-7-18(15-22(21)32-2)16-26(13-10-25(30)28-26)12-9-24(29)27-17-23-20-6-4-3-5-19(20)11-14-33-23/h3-8,15,23H,9-14,16-17H2,1-2H3,(H,27,29)(H,28,30)
• InChIKey: PQOULDFOULHVDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.92142
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.299262
• LogD (pH = 7.4): 2.299262
• Log P: 2.299262
• Molar Refractivity: 125.0055 cm^3
• Polarizability: 48.63286 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.25
• LOG S: -3.13
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7