8-chloro-N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]quinoline-2-carboxamide

• ChemBase ID: 686874
• Molecular Formular: C15H15ClN2O3S
• Molecular Mass: 338.8092
• Monoisotopic Mass: 338.04919103
• SMILES: S1(=O)(=O)CC(CNC(=O)c2nc3c(Cl)cccc3cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(n1)c(Cl)ccc2)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H15ClN2O3S/c16-12-3-1-2-11-4-5-13(18-14(11)12)15(19)17-8-10-6-7-22(20,21)9-10/h1-5,10H,6-9H2,(H,17,19)
• InChIKey: GQRRYKXPNKVXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]quinoline-2-carboxamide
• IUPAC Traditional name: 8-chloro-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]quinoline-2-carboxamide
• Synonyms: 8-chloro-N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.964938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0927439
• LogD (pH = 7.4): 1.092744
• Log P: 1.092744
• Molar Refractivity: 84.3354 cm^3
• Polarizability: 34.347897 Å^3
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.93
• LOG S: -3.92
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 3