N-[4-(5-chlorothiophen-2-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]butanamide

• ChemBase ID: 412677
• Molecular Formular: C18H19ClN2O3S
• Molecular Mass: 378.87306
• Monoisotopic Mass: 378.08049116
• SMILES: c1(C2c3c(NC(=O)C2)cc(c(c3)NC(=O)CCC)OC)sc(cc1)Cl
• Canonical SMILES: CCCC(=O)Nc1cc2c(cc1OC)NC(=O)CC2c1ccc(s1)Cl
• InChI: InChI=1S/C18H19ClN2O3S/c1-3-4-17(22)21-13-7-10-11(15-5-6-16(19)25-15)8-18(23)20-12(10)9-14(13)24-2/h5-7,9,11H,3-4,8H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: UAZPGJYIGVGPQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(5-chlorothiophen-2-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]butanamide
• IUPAC Traditional name: N-[4-(5-chlorothiophen-2-yl)-7-methoxy-2-oxo-3,4-dihydro-1H-quinolin-6-yl]butanamide
• Synonyms: N-[4-(5-chloro-2-thienyl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]butanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.41
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 2.86

JChem

• Molar Refractivity: 100.3152 cm^3
• Polarizability: 37.62834 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.488363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8455076
• LogD (pH = 7.4): 3.8455043
• Log P: 3.8455076