3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 527500
• Molecular Formular: C18H24N2O2S
• Molecular Mass: 332.46036
• Monoisotopic Mass: 332.15584902
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN(CC1OCCC1)CC
• Canonical SMILES: CCN(Cc1cc2ccc(cc2[nH]c1=O)SC)CC1CCCO1
• InChI: InChI=1S/C18H24N2O2S/c1-3-20(12-15-5-4-8-22-15)11-14-9-13-6-7-16(23-2)10-17(13)19-18(14)21/h6-7,9-10,15H,3-5,8,11-12H2,1-2H3,(H,19,21)
• InChIKey: IZIKGWLWVNJCBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-7-(methylsulfanyl)-1H-quinolin-2-one
• Synonyms: 3-{[ethyl(tetrahydrofuran-2-ylmethyl)amino]methyl}-7-(methylthio)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.361268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.079120025
• LogD (pH = 7.4): 1.6658422
• Log P: 2.8242824
• Molar Refractivity: 98.9 cm^3
• Polarizability: 37.25693 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -3.81
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 6