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

• ChemBase ID: 692487
• Molecular Formular: C22H23N3O2S
• Molecular Mass: 393.50192
• Monoisotopic Mass: 393.15109799
• SMILES: N1(C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCCC1C(=O)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C22H23N3O2S/c1-27-21-7-3-2-5-17(21)13-25-12-4-6-20(25)22(26)24-18-10-8-16(9-11-18)19-14-28-15-23-19/h2-3,5,7-11,14-15,20H,4,6,12-13H2,1H3,(H,24,26)
• InChIKey: RSULUJQVOXBNLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.065161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.346092
• LogD (pH = 7.4): 3.7928135
• Log P: 3.9788787
• Molar Refractivity: 112.6847 cm^3
• Polarizability: 44.20603 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.1
• LOG S: -4.49
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5