N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 326511
• Molecular Formular: C25H29FN2O5
• Molecular Mass: 456.5065632
• Monoisotopic Mass: 456.20605026
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NCCC2Oc3c(OC2)cccc3)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCCC2COc3c(O2)cccc3)CCC(=O)N1
• InChI: InChI=1S/C25H29FN2O5/c1-31-18-7-6-17(20(26)14-18)15-25(12-9-24(30)28-25)11-8-23(29)27-13-10-19-16-32-21-4-2-3-5-22(21)33-19/h2-7,14,19H,8-13,15-16H2,1H3,(H,27,29)(H,28,30)
• InChIKey: AVRUWHHDQFVXCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.334451
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2570622
• LogD (pH = 7.4): 2.257062
• Log P: 2.2570624
• Molar Refractivity: 119.7048 cm^3
• Polarizability: 46.561447 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: 3.24
• LOG S: -3.64
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 8