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

• ChemBase ID: 475441
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN(CCO)C
• Canonical SMILES: OCCN(Cc1cc2cc(OC)c(cc2[nH]c1=O)OC)C
• InChI: InChI=1S/C15H20N2O4/c1-17(4-5-18)9-11-6-10-7-13(20-2)14(21-3)8-12(10)16-15(11)19/h6-8,18H,4-5,9H2,1-3H3,(H,16,19)
• InChIKey: KWTCJWSWNCLHFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.646335
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2845795
• LogD (pH = 7.4): -0.5118644
• Log P: 0.41522366
• Molar Refractivity: 82.3565 cm^3
• Polarizability: 30.715181 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.35
• LOG S: -2.48
• Polar Surface Area: 74.79 Å^2
• Rotatable Bonds: 6