N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(methylsulfanyl)propanamide

• ChemBase ID: 575575
• Molecular Formular: C16H21ClN2O2S
• Molecular Mass: 340.86814
• Monoisotopic Mass: 340.1012266
• SMILES: N1(C(=O)CC(C1)NC(=O)CCSC)CCc1cc(Cl)ccc1
• Canonical SMILES: CSCCC(=O)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C16H21ClN2O2S/c1-22-8-6-15(20)18-14-10-16(21)19(11-14)7-5-12-3-2-4-13(17)9-12/h2-4,9,14H,5-8,10-11H2,1H3,(H,18,20)
• InChIKey: SEIOSCLGKRPNCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(methylsulfanyl)propanamide
• IUPAC Traditional name: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(methylsulfanyl)propanamide
• Synonyms: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-3-(methylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.883183
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1123576
• LogD (pH = 7.4): 2.1123576
• Log P: 2.1123576
• Molar Refractivity: 90.717 cm^3
• Polarizability: 35.373993 Å^3
• Polar Surface Area: 49.41 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: 3.45
• LOG S: -3.72
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6