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

• ChemBase ID: 723054
• Molecular Formular: C21H21N3OS
• Molecular Mass: 363.47594
• Monoisotopic Mass: 363.14053331
• SMILES: N1(C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCN1Cc1ccccc1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C21H21N3OS/c25-21(20-7-4-12-24(20)13-16-5-2-1-3-6-16)23-18-10-8-17(9-11-18)19-14-26-15-22-19/h1-3,5-6,8-11,14-15,20H,4,7,12-13H2,(H,23,25)
• InChIKey: MRXLCDOMIMJHPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.065198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9671363
• LogD (pH = 7.4): 3.6689045
• Log P: 4.13655
• Molar Refractivity: 106.2215 cm^3
• Polarizability: 41.7054 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.18
• LOG S: -4.35
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5