2-(2,3-dihydroxypropyl)-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 637999
• Molecular Formular: C14H17NO5
• Molecular Mass: 279.28848
• Monoisotopic Mass: 279.11067265
• SMILES: c1(=O)n(ccc2c1ccc(c2OC)OC)CC(O)CO
• Canonical SMILES: OCC(Cn1ccc2c(c1=O)ccc(c2OC)OC)O
• InChI: InChI=1S/C14H17NO5/c1-19-12-4-3-11-10(13(12)20-2)5-6-15(14(11)18)7-9(17)8-16/h3-6,9,16-17H,7-8H2,1-2H3
• InChIKey: WRNJRTKJLZKIQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydroxypropyl)-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 2-(2,3-dihydroxypropyl)-5,6-dimethoxyisoquinolin-1-one
• Synonyms: 2-(2,3-dihydroxypropyl)-5,6-dimethoxyisoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.971477
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0878737
• LogD (pH = 7.4): -0.08787381
• Log P: -0.08787369
• Molar Refractivity: 73.5137 cm^3
• Polarizability: 27.810104 Å^3
• Polar Surface Area: 79.23 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: 0.69
• LOG S: -1.83
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 5