2,6-dimethyl-4-(thiomorpholine-4-carbonyl)quinoline

• ChemBase ID: 324085
• Molecular Formular: C16H18N2OS
• Molecular Mass: 286.39192
• Monoisotopic Mass: 286.11398421
• SMILES: c1(C(=O)N2CCSCC2)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: O=C(c1cc(C)nc2c1cc(C)cc2)N1CCSCC1
• InChI: InChI=1S/C16H18N2OS/c1-11-3-4-15-13(9-11)14(10-12(2)17-15)16(19)18-5-7-20-8-6-18/h3-4,9-10H,5-8H2,1-2H3
• InChIKey: KCTYEGPYGPZQJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-(thiomorpholine-4-carbonyl)quinoline
• IUPAC Traditional name: 2,6-dimethyl-4-(thiomorpholine-4-carbonyl)quinoline
• Synonyms: 2,6-dimethyl-4-(4-thiomorpholinylcarbonyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.429732
• LogD (pH = 7.4): 2.4347785
• Log P: 2.4348433
• Molar Refractivity: 83.8439 cm^3
• Polarizability: 33.02167 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.79
• LOG S: -2.82
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1