4-[(benzyloxy)methyl]-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 372280
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: c12NC(=O)CC(c1cc(c(c2)O)OC)COCc1ccccc1
• Canonical SMILES: COc1cc2C(COCc3ccccc3)CC(=O)Nc2cc1O
• InChI: InChI=1S/C18H19NO4/c1-22-17-8-14-13(7-18(21)19-15(14)9-16(17)20)11-23-10-12-5-3-2-4-6-12/h2-6,8-9,13,20H,7,10-11H2,1H3,(H,19,21)
• InChIKey: RMCLPLNASFGYMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(benzyloxy)methyl]-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-[(benzyloxy)methyl]-7-hydroxy-6-methoxy-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-[(benzyloxy)methyl]-7-hydroxy-6-methoxy-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.617703
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3512433
• LogD (pH = 7.4): 2.3486714
• Log P: 2.3512762
• Molar Refractivity: 88.3941 cm^3
• Polarizability: 33.409573 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -3.4
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5