3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

• ChemBase ID: 379683
• Molecular Formular: C22H23N3O3S
• Molecular Mass: 409.50132
• Monoisotopic Mass: 409.14601261
• SMILES: n1c(scc1CNC(=O)CCC1(NC(=O)CC1)Cc1occc1)c1ccccc1
• Canonical SMILES: O=C(NCc1csc(n1)c1ccccc1)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C22H23N3O3S/c26-19(23-14-17-15-29-21(24-17)16-5-2-1-3-6-16)8-10-22(11-9-20(27)25-22)13-18-7-4-12-28-18/h1-7,12,15H,8-11,13-14H2,(H,23,26)(H,25,27)
• InChIKey: XXAHDUZCJNTCRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• Synonyms: 3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.635843
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1583955
• LogD (pH = 7.4): 2.158503
• Log P: 2.1585047
• Molar Refractivity: 120.3449 cm^3
• Polarizability: 43.106964 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -3.43
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 8