4-(4-chlorophenyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}butanamide

• ChemBase ID: 370582
• Molecular Formular: C18H22ClN3OS
• Molecular Mass: 363.90478
• Monoisotopic Mass: 363.11721102
• SMILES: c1(nc(cs1)CNC(=O)CCCc1ccc(Cl)cc1)N1CCCC1
• Canonical SMILES: O=C(NCc1csc(n1)N1CCCC1)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN3OS/c19-15-8-6-14(7-9-15)4-3-5-17(23)20-12-16-13-24-18(21-16)22-10-1-2-11-22/h6-9,13H,1-5,10-12H2,(H,20,23)
• InChIKey: NUAALLHLRDNEKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}butanamide
• IUPAC Traditional name: 4-(4-chlorophenyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}butanamide
• Synonyms: 4-(4-chlorophenyl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6332855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.18336
• LogD (pH = 7.4): 4.183734
• Log P: 4.1837387
• Molar Refractivity: 98.833 cm^3
• Polarizability: 37.761124 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.48
• LOG S: -3.97
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7