4-(5-chlorothiophen-2-yl)-7-(2-methoxyethoxy)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 665858
• Molecular Formular: C16H16ClNO3S
• Molecular Mass: 337.82114
• Monoisotopic Mass: 337.05394206
• SMILES: c1(sc(cc1)Cl)C1c2c(NC(=O)C1)cc(cc2)OCCOC
• Canonical SMILES: COCCOc1ccc2c(c1)NC(=O)CC2c1ccc(s1)Cl
• InChI: InChI=1S/C16H16ClNO3S/c1-20-6-7-21-10-2-3-11-12(14-4-5-15(17)22-14)9-16(19)18-13(11)8-10/h2-5,8,12H,6-7,9H2,1H3,(H,18,19)
• InChIKey: XEZLGFNYZQCLSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chlorothiophen-2-yl)-7-(2-methoxyethoxy)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-(5-chlorothiophen-2-yl)-7-(2-methoxyethoxy)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-(5-chloro-2-thienyl)-7-(2-methoxyethoxy)-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.398284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4157171
• LogD (pH = 7.4): 3.4157166
• Log P: 3.4157171
• Molar Refractivity: 87.2678 cm^3
• Polarizability: 33.43322 Å^3
• Polar Surface Area: 47.56 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: 3.08
• LOG S: -4.29
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5