4-[(5,6,7-trimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 473023
• Molecular Formular: C17H22N2O6S
• Molecular Mass: 382.43138
• Monoisotopic Mass: 382.11985743
• SMILES: S1(=O)(=O)CCN(Cc2cc3c([nH]c2=O)cc(c(c3OC)OC)OC)CC1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN1CCS(=O)(=O)CC1)c(=O)[nH]2
• InChI: InChI=1S/C17H22N2O6S/c1-23-14-9-13-12(15(24-2)16(14)25-3)8-11(17(20)18-13)10-19-4-6-26(21,22)7-5-19/h8-9H,4-7,10H2,1-3H3,(H,18,20)
• InChIKey: LLFTZZRULSXEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5,6,7-trimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[(5,6,7-trimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 3-[(1,1-dioxidothiomorpholin-4-yl)methyl]-5,6,7-trimethoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.366744
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.3925138
• LogD (pH = 7.4): -0.39199585
• Log P: -0.39198878
• Molar Refractivity: 98.1292 cm^3
• Polarizability: 37.97447 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.79
• LOG S: -2.66
• Polar Surface Area: 97.93 Å^2
• Rotatable Bonds: 5