N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 353332
• Molecular Formular: C17H18ClN3O2S
• Molecular Mass: 363.86172
• Monoisotopic Mass: 363.08082551
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2cc(Cl)ccc2)c(ncs1)C
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NC(=O)c1scnc1C
• InChI: InChI=1S/C17H18ClN3O2S/c1-11-16(24-10-19-11)17(23)20-14-8-15(22)21(9-14)6-5-12-3-2-4-13(18)7-12/h2-4,7,10,14H,5-6,8-9H2,1H3,(H,20,23)
• InChIKey: HKIOAWITZIOJNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.534079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8309765
• LogD (pH = 7.4): 1.8309908
• Log P: 1.8309913
• Molar Refractivity: 93.8903 cm^3
• Polarizability: 35.773945 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -4.24
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5