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

• ChemBase ID: 747522
• Molecular Formular: C22H23N3O2S
• Molecular Mass: 393.50192
• Monoisotopic Mass: 393.15109799
• SMILES: N1(C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC1C(=O)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C22H23N3O2S/c1-27-19-5-2-4-16(12-19)13-25-11-3-6-21(25)22(26)24-18-9-7-17(8-10-18)20-14-28-15-23-20/h2,4-5,7-10,12,14-15,21H,3,6,11,13H2,1H3,(H,24,26)
• InChIKey: UPUBIACOAXDLSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.065166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.214795
• LogD (pH = 7.4): 3.7404196
• Log P: 3.9788787
• Molar Refractivity: 112.6847 cm^3
• Polarizability: 44.20582 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 4.1
• LOG S: -4.13