N-(2H-1,3-benzodioxol-5-yl)-2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 222179
• Molecular Formular: C19H17N3O6
• Molecular Mass: 383.35478
• Monoisotopic Mass: 383.11173528
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n(nc2)CC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N3O6/c1-25-14-5-3-11-8-20-22(19(24)17(11)18(14)26-2)9-16(23)21-12-4-6-13-15(7-12)28-10-27-13/h3-8H,9-10H2,1-2H3,(H,21,23)
• InChIKey: SRLCWZCCDHWYPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamide

Database IDs

• PubChem SID: 164278089
• PubChem CID: 39377747

CALCULATED PROPERTIES

• Acid pKa: 11.690061
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.4337409
• LogD (pH = 7.4): 1.4337189
• Log P: 1.4337411
• Molar Refractivity: 100.1294 cm^3
• Polarizability: 37.077118 Å^3
• Polar Surface Area: 98.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds