N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-3-carboxamide

• ChemBase ID: 524591
• Molecular Formular: C27H25ClN2O3S
• Molecular Mass: 493.017
• Monoisotopic Mass: 492.12744135
• SMILES: n1c(c(CN(C(=O)c2cocc2)CC2OCCC2)cc2c1cc(SC)cc2)c1ccc(cc1)Cl
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccoc1)CC1CCCO1)c1ccc(cc1)Cl
• InChI: InChI=1S/C27H25ClN2O3S/c1-34-24-9-6-19-13-21(26(29-25(19)14-24)18-4-7-22(28)8-5-18)15-30(16-23-3-2-11-33-23)27(31)20-10-12-32-17-20/h4-10,12-14,17,23H,2-3,11,15-16H2,1H3
• InChIKey: VIERCIXOSQBXHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-3-carboxamide
• IUPAC Traditional name: N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-3-carboxamide
• Synonyms: N-{[2-(4-chlorophenyl)-7-(methylthio)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-3-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.975602
• LogD (pH = 7.4): 5.977514
• Log P: 5.977538
• Molar Refractivity: 136.5597 cm^3
• Polarizability: 54.948868 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.67
• LOG S: -6.16
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6