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

• ChemBase ID: 225246
• Molecular Formular: C16H19N3O6
• Molecular Mass: 349.33856
• Monoisotopic Mass: 349.12738534
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)N[C@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Cn1ncc2c(c1=O)c(OC)c(cc2)OC)C
• InChI: InChI=1S/C16H19N3O6/c1-9(16(22)25-4)18-12(20)8-19-15(21)13-10(7-17-19)5-6-11(23-2)14(13)24-3/h5-7,9H,8H2,1-4H3,(H,18,20)/t9-/m0/s1
• InChIKey: BINXJAKRMXUWIT-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281156
• PubChem CID: 56723783

CALCULATED PROPERTIES

• Acid pKa: 11.576269
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.014419495
• LogD (pH = 7.4): -0.014444811
• Log P: -0.014419171
• Molar Refractivity: 88.1517 cm^3
• Polarizability: 33.21026 Å^3
• Polar Surface Area: 106.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds