N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-(thiophen-3-yl)propanamide

• ChemBase ID: 553723
• Molecular Formular: C20H22N2O2S
• Molecular Mass: 354.46588
• Monoisotopic Mass: 354.14019895
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1cscc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(NC1CN(C(=O)C1)C1Cc2c(C1)cccc2)CCc1ccsc1
• InChI: InChI=1S/C20H22N2O2S/c23-19(6-5-14-7-8-25-13-14)21-17-11-20(24)22(12-17)18-9-15-3-1-2-4-16(15)10-18/h1-4,7-8,13,17-18H,5-6,9-12H2,(H,21,23)
• InChIKey: RHVGQNMYUCMMLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-(thiophen-3-yl)propanamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-(thiophen-3-yl)propanamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]-3-(3-thienyl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.22
• LOG S: -4.42
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.6091757
• LogD (pH = 7.4): 2.6091757
• Log P: 2.6091757
• Molar Refractivity: 98.2395 cm^3
• Polarizability: 37.945805 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.494184
• H Acceptors: 2