7-ethoxy-4-(2-ethynylphenyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 863778
• Molecular Formular: C19H17NO2
• Molecular Mass: 291.34378
• Monoisotopic Mass: 291.12592879
• SMILES: C1(c2c(NC(=O)C1)cc(cc2)OCC)c1c(C#C)cccc1
• Canonical SMILES: CCOc1ccc2c(c1)NC(=O)CC2c1ccccc1C#C
• InChI: InChI=1S/C19H17NO2/c1-3-13-7-5-6-8-15(13)17-12-19(21)20-18-11-14(22-4-2)9-10-16(17)18/h1,5-11,17H,4,12H2,2H3,(H,20,21)
• InChIKey: FXNZUJMBIGSWJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethoxy-4-(2-ethynylphenyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-ethoxy-4-(2-ethynylphenyl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-ethoxy-4-(2-ethynylphenyl)-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.40723
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2874138
• LogD (pH = 7.4): 3.2874136
• Log P: 3.2874138
• Molar Refractivity: 85.2136 cm^3
• Polarizability: 32.84999 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.73
• LOG S: -4.51
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4