4-(2H-1,3-benzodioxol-4-yl)-7-(2-ethoxyethoxy)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 405085
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: C1(c2c(NC(=O)C1)cc(cc2)OCCOCC)c1c2OCOc2ccc1
• Canonical SMILES: CCOCCOc1ccc2c(c1)NC(=O)CC2c1cccc2c1OCO2
• InChI: InChI=1S/C20H21NO5/c1-2-23-8-9-24-13-6-7-14-16(11-19(22)21-17(14)10-13)15-4-3-5-18-20(15)26-12-25-18/h3-7,10,16H,2,8-9,11-12H2,1H3,(H,21,22)
• InChIKey: AHWNZNGDHKVPDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.405692
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7128365
• LogD (pH = 7.4): 2.7128363
• Log P: 2.7128365
• Molar Refractivity: 96.8517 cm^3
• Polarizability: 37.124794 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -4.16
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 6