methyl 2-hydroxy-5-(6-methoxy-2-oxo-7-propanamido-1,2,3,4-tetrahydroquinolin-4-yl)benzoate

• ChemBase ID: 682982
• Molecular Formular: C21H22N2O6
• Molecular Mass: 398.40918
• Monoisotopic Mass: 398.14778643
• SMILES: c1(cc(C2c3c(NC(=O)C2)cc(NC(=O)CC)c(c3)OC)ccc1O)C(=O)OC
• Canonical SMILES: CCC(=O)Nc1cc2NC(=O)CC(c2cc1OC)c1ccc(c(c1)C(=O)OC)O
• InChI: InChI=1S/C21H22N2O6/c1-4-19(25)23-16-10-15-13(8-18(16)28-2)12(9-20(26)22-15)11-5-6-17(24)14(7-11)21(27)29-3/h5-8,10,12,24H,4,9H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: HDLGAOSNYALBIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-5-(6-methoxy-2-oxo-7-propanamido-1,2,3,4-tetrahydroquinolin-4-yl)benzoate
• IUPAC Traditional name: methyl 2-hydroxy-5-(6-methoxy-2-oxo-7-propanamido-3,4-dihydro-1H-quinolin-4-yl)benzoate
• Synonyms: methyl 2-hydroxy-5-[6-methoxy-2-oxo-7-(propionylamino)-1,2,3,4-tetrahydroquinolin-4-yl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6835985
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.0679002
• LogD (pH = 7.4): 3.0656917
• Log P: 3.0679286
• Molar Refractivity: 108.7888 cm^3
• Polarizability: 40.23113 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.13
• LOG S: -3.34
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 6