3-{[(2-hydroxyethyl)(methyl)amino]methyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 575443
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN(CCO)C
• Canonical SMILES: OCCN(Cc1cc2c([nH]c1=O)cc(c(c2OC)OC)OC)C
• InChI: InChI=1S/C16H22N2O5/c1-18(5-6-19)9-10-7-11-12(17-16(10)20)8-13(21-2)15(23-4)14(11)22-3/h7-8,19H,5-6,9H2,1-4H3,(H,17,20)
• InChIKey: OVKRLOYRUSCUGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-hydroxyethyl)(methyl)amino]methyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(2-hydroxyethyl)(methyl)amino]methyl}-5,6,7-trimethoxy-1H-quinolin-2-one
• Synonyms: 3-{[(2-hydroxyethyl)(methyl)amino]methyl}-5,6,7-trimethoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.364264
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.397209
• LogD (pH = 7.4): -0.6231797
• Log P: 0.2575524
• Molar Refractivity: 88.8197 cm^3
• Polarizability: 33.256397 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.49
• LOG S: -2.82
• Polar Surface Area: 84.02 Å^2
• Rotatable Bonds: 7