5-[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-2-yl]-N-(4-hydroxybutyl)thiophene-2-carboxamide

• ChemBase ID: 582580
• Molecular Formular: C22H28N2O2S
• Molecular Mass: 384.53492
• Monoisotopic Mass: 384.18714915
• SMILES: N1(C2Cc3c(C2)cccc3)C(c2sc(C(=O)NCCCCO)cc2)CCC1
• Canonical SMILES: OCCCCNC(=O)c1ccc(s1)C1CCCN1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H28N2O2S/c25-13-4-3-11-23-22(26)21-10-9-20(27-21)19-8-5-12-24(19)18-14-16-6-1-2-7-17(16)15-18/h1-2,6-7,9-10,18-19,25H,3-5,8,11-15H2,(H,23,26)
• InChIKey: FDBNCIZVCNRNOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-2-yl]-N-(4-hydroxybutyl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-2-yl]-N-(4-hydroxybutyl)thiophene-2-carboxamide
• Synonyms: 5-[1-(2,3-dihydro-1H-inden-2-yl)-2-pyrrolidinyl]-N-(4-hydroxybutyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9501095
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1927235
• LogD (pH = 7.4): 1.6535124
• Log P: 3.4998546
• Molar Refractivity: 110.6107 cm^3
• Polarizability: 42.20997 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.65
• LOG S: -4.27
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7