6-methoxy-4-(thiomorpholine-4-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 673462
• Molecular Formular: C15H18N2O3S
• Molecular Mass: 306.38002
• Monoisotopic Mass: 306.10381345
• SMILES: C1(C(=O)N2CCSCC2)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCSCC1
• InChI: InChI=1S/C15H18N2O3S/c1-20-10-2-3-13-11(8-10)12(9-14(18)16-13)15(19)17-4-6-21-7-5-17/h2-3,8,12H,4-7,9H2,1H3,(H,16,18)
• InChIKey: OWDNIKMGAJMKNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-4-(thiomorpholine-4-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-methoxy-4-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-methoxy-4-(4-thiomorpholinylcarbonyl)-3,4-dihydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224321
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.58326036
• LogD (pH = 7.4): 0.5832603
• Log P: 0.58326036
• Molar Refractivity: 83.8647 cm^3
• Polarizability: 31.608473 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.78
• LOG S: -2.1
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2