4-(2,8-dimethylquinoline-4-carbonyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 530015
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: S1(=O)(=O)CCN(C(=O)c2c3c(nc(c2)C)c(ccc3)C)CC1
• Canonical SMILES: O=C(c1cc(C)nc2c1cccc2C)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H18N2O3S/c1-11-4-3-5-13-14(10-12(2)17-15(11)13)16(19)18-6-8-22(20,21)9-7-18/h3-5,10H,6-9H2,1-2H3
• InChIKey: KLPKTLCEBFJUMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,8-dimethylquinoline-4-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(2,8-dimethylquinoline-4-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-[(1,1-dioxido-4-thiomorpholinyl)carbonyl]-2,8-dimethylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7302024
• LogD (pH = 7.4): 0.7339927
• Log P: 0.7340413
• Molar Refractivity: 84.0856 cm^3
• Polarizability: 34.11675 Å^3
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.07
• LOG S: -2.89
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 1