2-(4-chlorophenyl)-7-(methylsulfanyl)-3-(morpholin-4-ylmethyl)quinoline

• ChemBase ID: 460852
• Molecular Formular: C21H21ClN2OS
• Molecular Mass: 384.92224
• Monoisotopic Mass: 384.10631198
• SMILES: n1c(c(cc2c1cc(SC)cc2)CN1CCOCC1)c1ccc(cc1)Cl
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN1CCOCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H21ClN2OS/c1-26-19-7-4-16-12-17(14-24-8-10-25-11-9-24)21(23-20(16)13-19)15-2-5-18(22)6-3-15/h2-7,12-13H,8-11,14H2,1H3
• InChIKey: PDOKNTYBTGEBJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-7-(methylsulfanyl)-3-(morpholin-4-ylmethyl)quinoline
• IUPAC Traditional name: 2-(4-chlorophenyl)-7-(methylsulfanyl)-3-(morpholin-4-ylmethyl)quinoline
• Synonyms: 2-(4-chlorophenyl)-7-(methylthio)-3-(4-morpholinylmethyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.471443
• LogD (pH = 7.4): 4.927628
• Log P: 5.1191344
• Molar Refractivity: 109.9244 cm^3
• Polarizability: 45.403137 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.91
• LOG S: -4.34
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4