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

• ChemBase ID: 468397
• Molecular Formular: C23H25N3O3S
• Molecular Mass: 423.5279
• Monoisotopic Mass: 423.16166268
• SMILES: n1c(csc1CCNC(=O)CCC1(NC(=O)CC1)Cc1occc1)c1ccccc1
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccco1)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C23H25N3O3S/c27-20(8-11-23(12-9-21(28)26-23)15-18-7-4-14-29-18)24-13-10-22-25-19(16-30-22)17-5-2-1-3-6-17/h1-7,14,16H,8-13,15H2,(H,24,27)(H,26,28)
• InChIKey: ORNYGDISVPWHME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.575402
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.395481
• LogD (pH = 7.4): 2.3955166
• Log P: 2.3955173
• Molar Refractivity: 114.5561 cm^3
• Polarizability: 45.610733 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -3.9
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 9