1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(propylsulfanyl)ethyl]pyrrolidine-3-carboxamide

• ChemBase ID: 493417
• Molecular Formular: C17H23ClN2O3S
• Molecular Mass: 370.89412
• Monoisotopic Mass: 370.11179129
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSCCC)c1cc(c(cc1)OC)Cl
• Canonical SMILES: CCCSCCNC(=O)C1CC(=O)N(C1)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C17H23ClN2O3S/c1-3-7-24-8-6-19-17(22)12-9-16(21)20(11-12)13-4-5-15(23-2)14(18)10-13/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,19,22)
• InChIKey: KZCUDWMKPYEEPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(propylsulfanyl)ethyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(propylsulfanyl)ethyl]pyrrolidine-3-carboxamide
• Synonyms: 1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(propylthio)ethyl]-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.1117055
• LogD (pH = 7.4): 2.1117055
• Log P: 2.1117055
• Molar Refractivity: 97.4527 cm^3
• Polarizability: 37.924164 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.61285
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.17
• LOG S: -3.76
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3