7-(2-ethoxyethoxy)-4-[(E)-2-(furan-2-yl)ethenyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 360620
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: c12NC(=O)CC(c1ccc(c2)OCCOCC)/C=C/c1occc1
• Canonical SMILES: CCOCCOc1ccc2c(c1)NC(=O)CC2/C=C/c1ccco1
• InChI: InChI=1S/C19H21NO4/c1-2-22-10-11-24-16-7-8-17-14(5-6-15-4-3-9-23-15)12-19(21)20-18(17)13-16/h3-9,13-14H,2,10-12H2,1H3,(H,20,21)/b6-5+
• InChIKey: QQMQRDBMRLZRDR-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-ethoxyethoxy)-4-[(E)-2-(furan-2-yl)ethenyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-(2-ethoxyethoxy)-4-[(E)-2-(furan-2-yl)ethenyl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-(2-ethoxyethoxy)-4-[(E)-2-(2-furyl)vinyl]-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.412639
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7597654
• LogD (pH = 7.4): 2.759765
• Log P: 2.7597654
• Molar Refractivity: 93.7943 cm^3
• Polarizability: 35.032448 Å^3
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -4.14
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 7