4-(2,3,6-trimethylquinoline-4-carbonyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 316514
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: S1(=O)(=O)CCN(C(=O)c2c3c(nc(c2C)C)ccc(c3)C)CC1
• Canonical SMILES: O=C(c1c(C)c(C)nc2c1cc(C)cc2)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H20N2O3S/c1-11-4-5-15-14(10-11)16(12(2)13(3)18-15)17(20)19-6-8-23(21,22)9-7-19/h4-5,10H,6-9H2,1-3H3
• InChIKey: SQLRAOVSSDITQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3,6-trimethylquinoline-4-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(2,3,6-trimethylquinoline-4-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-[(1,1-dioxido-4-thiomorpholinyl)carbonyl]-2,3,6-trimethylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2355068
• LogD (pH = 7.4): 1.24731
• Log P: 1.2474626
• Molar Refractivity: 89.1268 cm^3
• Polarizability: 35.87812 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: 0.53
• LOG S: -2.08
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 1