N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 630003
• Molecular Formular: C19H21FN2OS
• Molecular Mass: 344.4462432
• Monoisotopic Mass: 344.13586252
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1ccc(s1)C1CCCN1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2OS/c1-2-12-22(13-14-5-7-15(20)8-6-14)19(23)18-10-9-17(24-18)16-4-3-11-21-16/h2,5-10,16,21H,1,3-4,11-13H2
• InChIKey: SKCYZQPHVDCFCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: N-allyl-N-(4-fluorobenzyl)-5-pyrrolidin-2-ylthiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.7758412
• LogD (pH = 7.4): 1.9195532
• Log P: 3.9388974
• Molar Refractivity: 96.0547 cm^3
• Polarizability: 36.36523 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.28
• LOG S: -4.51
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 1