N-butyl-N-[(5-methylthiophen-2-yl)methyl]-2-(4-oxo-1,4-dihydroquinolin-1-yl)acetamide

• ChemBase ID: 765844
• Molecular Formular: C21H24N2O2S
• Molecular Mass: 368.49246
• Monoisotopic Mass: 368.15584902
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)N(Cc1sc(cc1)C)CCCC
• Canonical SMILES: CCCCN(C(=O)Cn1ccc(=O)c2c1cccc2)Cc1ccc(s1)C
• InChI: InChI=1S/C21H24N2O2S/c1-3-4-12-23(14-17-10-9-16(2)26-17)21(25)15-22-13-11-20(24)18-7-5-6-8-19(18)22/h5-11,13H,3-4,12,14-15H2,1-2H3
• InChIKey: SQWNFWUXNZCUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-[(5-methylthiophen-2-yl)methyl]-2-(4-oxo-1,4-dihydroquinolin-1-yl)acetamide
• IUPAC Traditional name: N-butyl-N-[(5-methylthiophen-2-yl)methyl]-2-(4-oxoquinolin-1-yl)acetamide
• Synonyms: N-butyl-N-[(5-methyl-2-thienyl)methyl]-2-(4-oxoquinolin-1(4H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.675304
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5113688
• LogD (pH = 7.4): 4.5113697
• Log P: 4.5113697
• Molar Refractivity: 107.3861 cm^3
• Polarizability: 40.172497 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.12
• LOG S: -4.55
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 7