methyl 2-[2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]acetate

• ChemBase ID: 225185
• Molecular Formular: C15H17N3O6
• Molecular Mass: 335.31198
• Monoisotopic Mass: 335.11173528
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)Cn1ncc2c(c1=O)c(OC)c(cc2)OC
• InChI: InChI=1S/C15H17N3O6/c1-22-10-5-4-9-6-17-18(15(21)13(9)14(10)24-3)8-11(19)16-7-12(20)23-2/h4-6H,7-8H2,1-3H3,(H,16,19)
• InChIKey: RCJJMFNWSGWTAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]acetate
• IUPAC Traditional name: methyl 2-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamido]acetate

Database IDs

• PubChem SID: 164281095
• PubChem CID: 56723743

CALCULATED PROPERTIES

• Acid pKa: 11.65142
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5831837
• LogD (pH = 7.4): -0.583205
• Log P: -0.5831834
• Molar Refractivity: 83.6578 cm^3
• Polarizability: 31.389128 Å^3
• Polar Surface Area: 106.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds