N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-methoxyacetamide

• ChemBase ID: 731722
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: c12NC(=O)CC(c1ccc(c2)NC(=O)COC)c1cc2c(OCCO2)cc1
• Canonical SMILES: COCC(=O)Nc1ccc2c(c1)NC(=O)CC2c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H20N2O5/c1-25-11-20(24)21-13-3-4-14-15(10-19(23)22-16(14)9-13)12-2-5-17-18(8-12)27-7-6-26-17/h2-5,8-9,15H,6-7,10-11H2,1H3,(H,21,24)(H,22,23)
• InChIKey: JKTHVUNCJLMMBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-methoxyacetamide
• IUPAC Traditional name: N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-methoxyacetamide
• Synonyms: N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-methoxyacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 1.45
• LOG S: -3.13
• Polar Surface Area: 85.89 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.699559
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5141633
• LogD (pH = 7.4): 1.5141612
• Log P: 1.5141633
• Molar Refractivity: 101.1033 cm^3
• Polarizability: 37.665424 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 4