7-methoxy-3-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 563759
• Molecular Formular: C18H20N2O2S
• Molecular Mass: 328.4286
• Monoisotopic Mass: 328.12454889
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(Cc1c(ccs1)C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN(Cc1sccc1C)C
• InChI: InChI=1S/C18H20N2O2S/c1-12-6-7-23-17(12)11-20(2)10-14-8-13-4-5-15(22-3)9-16(13)19-18(14)21/h4-9H,10-11H2,1-3H3,(H,19,21)
• InChIKey: DGSWYQPTKOFOLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-methoxy-3-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)-1H-quinolin-2-one
• Synonyms: 7-methoxy-3-({methyl[(3-methyl-2-thienyl)methyl]amino}methyl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1973095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5267641
• LogD (pH = 7.4): 2.2755096
• Log P: 3.4137728
• Molar Refractivity: 96.1447 cm^3
• Polarizability: 35.718105 Å^3
• Polar Surface Area: 41.57 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: 3.91
• LOG S: -4.93
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 5