7-(methylsulfanyl)-3-[(3-propylmorpholin-4-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 834912
• Molecular Formular: C18H24N2O2S
• Molecular Mass: 332.46036
• Monoisotopic Mass: 332.15584902
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1C(COCC1)CCC
• Canonical SMILES: CCCC1COCCN1Cc1cc2ccc(cc2[nH]c1=O)SC
• InChI: InChI=1S/C18H24N2O2S/c1-3-4-15-12-22-8-7-20(15)11-14-9-13-5-6-16(23-2)10-17(13)19-18(14)21/h5-6,9-10,15H,3-4,7-8,11-12H2,1-2H3,(H,19,21)
• InChIKey: PQFCPZFGYSNTEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(methylsulfanyl)-3-[(3-propylmorpholin-4-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-(methylsulfanyl)-3-[(3-propylmorpholin-4-yl)methyl]-1H-quinolin-2-one
• Synonyms: 7-(methylthio)-3-[(3-propylmorpholin-4-yl)methyl]quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.361158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4333783
• LogD (pH = 7.4): 2.968234
• Log P: 3.214051
• Molar Refractivity: 98.515 cm^3
• Polarizability: 37.256927 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -4.37
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 5