7-methoxy-6-methyl-4-(3-methylthiophen-2-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 397960
• Molecular Formular: C16H17NO2S
• Molecular Mass: 287.37668
• Monoisotopic Mass: 287.09799979
• SMILES: C1(c2c(ccs2)C)c2c(NC(=O)C1)cc(c(c2)C)OC
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1C)c1sccc1C
• InChI: InChI=1S/C16H17NO2S/c1-9-4-5-20-16(9)12-7-15(18)17-13-8-14(19-3)10(2)6-11(12)13/h4-6,8,12H,7H2,1-3H3,(H,17,18)
• InChIKey: AIHIVSIDEYCNGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-6-methyl-4-(3-methylthiophen-2-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-methoxy-6-methyl-4-(3-methylthiophen-2-yl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-methoxy-6-methyl-4-(3-methyl-2-thienyl)-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.709577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7194948
• LogD (pH = 7.4): 3.7194946
• Log P: 3.7194948
• Molar Refractivity: 82.342 cm^3
• Polarizability: 30.603415 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.52
• LOG S: -4.3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2