methyl 5-(7-ethoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-2-hydroxybenzoate

• ChemBase ID: 554316
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: c1(cc(C2c3c(NC(=O)C2)cc(cc3)OCC)ccc1O)C(=O)OC
• Canonical SMILES: CCOc1ccc2c(c1)NC(=O)CC2c1ccc(c(c1)C(=O)OC)O
• InChI: InChI=1S/C19H19NO5/c1-3-25-12-5-6-13-14(10-18(22)20-16(13)9-12)11-4-7-17(21)15(8-11)19(23)24-2/h4-9,14,21H,3,10H2,1-2H3,(H,20,22)
• InChIKey: BYYMCBVJCBZZCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(7-ethoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-2-hydroxybenzoate
• IUPAC Traditional name: methyl 5-(7-ethoxy-2-oxo-3,4-dihydro-1H-quinolin-4-yl)-2-hydroxybenzoate
• Synonyms: methyl 5-(7-ethoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-2-hydroxybenzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.68453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.486462
• LogD (pH = 7.4): 3.4842582
• Log P: 3.4864902
• Molar Refractivity: 94.0475 cm^3
• Polarizability: 35.315475 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.65
• LOG S: -4.23
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5