2,6,8-trimethyl-4-(thiomorpholine-4-carbonyl)quinoline

• ChemBase ID: 690204
• Molecular Formular: C17H20N2OS
• Molecular Mass: 300.4185
• Monoisotopic Mass: 300.12963427
• SMILES: c1(C(=O)N2CCSCC2)c2c(nc(c1)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C17H20N2OS/c1-11-8-12(2)16-14(9-11)15(10-13(3)18-16)17(20)19-4-6-21-7-5-19/h8-10H,4-7H2,1-3H3
• InChIKey: ARTHKDVSSUHAFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,8-trimethyl-4-(thiomorpholine-4-carbonyl)quinoline
• IUPAC Traditional name: 2,6,8-trimethyl-4-(thiomorpholine-4-carbonyl)quinoline
• Synonyms: 2,6,8-trimethyl-4-(4-thiomorpholinylcarbonyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.943202
• LogD (pH = 7.4): 2.9482005
• Log P: 2.9482646
• Molar Refractivity: 88.8851 cm^3
• Polarizability: 34.78794 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: 2.25
• LOG S: -3.31
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1