1-(furan-3-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 559550
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: N1(C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)Cc1cocc1
• Canonical SMILES: O=C(C1CCCN1Cc1cocc1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C19H19N3O2S/c23-19(18-2-1-8-22(18)10-14-7-9-24-11-14)21-16-5-3-15(4-6-16)17-12-25-13-20-17/h3-7,9,11-13,18H,1-2,8,10H2,(H,21,23)
• InChIKey: BXJWNKTVHBLJIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(furan-3-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(3-furylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.065158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7542335
• LogD (pH = 7.4): 3.1273136
• Log P: 3.2767956
• Molar Refractivity: 98.7349 cm^3
• Polarizability: 38.543125 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.36
• LOG S: -3.41
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5