N-[4-(3-methyl-1-benzothiophen-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide

• ChemBase ID: 591545
• Molecular Formular: C20H18N2O2S
• Molecular Mass: 350.43412
• Monoisotopic Mass: 350.10889883
• SMILES: c1(sc2c(c1C)cccc2)C1c2c(NC(=O)C1)cc(NC(=O)C)cc2
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)NC(=O)CC2c1sc2c(c1C)cccc2
• InChI: InChI=1S/C20H18N2O2S/c1-11-14-5-3-4-6-18(14)25-20(11)16-10-19(24)22-17-9-13(21-12(2)23)7-8-15(16)17/h3-9,16H,10H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: SEBOQXSQVRFOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-methyl-1-benzothiophen-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide
• IUPAC Traditional name: N-[4-(3-methyl-1-benzothiophen-2-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]acetamide
• Synonyms: N-[4-(3-methyl-1-benzothien-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.403696
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.697038
• LogD (pH = 7.4): 3.6970375
• Log P: 3.697038
• Molar Refractivity: 101.9349 cm^3
• Polarizability: 38.710526 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.35
• LOG S: -4.62
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2