1,6-dimethyl-4-oxo-N-[2-(phenylsulfanyl)ethyl]-N-(propan-2-yl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 508373
• Molecular Formular: C23H26N2O2S
• Molecular Mass: 394.52974
• Monoisotopic Mass: 394.17149908
• SMILES: c1(C(=O)N(C(C)C)CCSc2ccccc2)c(=O)c2c(n(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)N(C(C)C)CCSc1ccccc1
• InChI: InChI=1S/C23H26N2O2S/c1-16(2)25(12-13-28-18-8-6-5-7-9-18)23(27)20-15-24(4)21-11-10-17(3)14-19(21)22(20)26/h5-11,14-16H,12-13H2,1-4H3
• InChIKey: XWALTWOTXSFQAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-4-oxo-N-[2-(phenylsulfanyl)ethyl]-N-(propan-2-yl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N-isopropyl-1,6-dimethyl-4-oxo-N-[2-(phenylsulfanyl)ethyl]quinoline-3-carboxamide
• Synonyms: N-isopropyl-1,6-dimethyl-4-oxo-N-[2-(phenylthio)ethyl]-1,4-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.47056
• LogD (pH = 7.4): 4.470572
• Log P: 4.470572
• Molar Refractivity: 118.2031 cm^3
• Polarizability: 44.577587 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.05
• LOG S: -4.68
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 6