N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase ID: 226200
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2nn(C)c(=O)c3c2cccc3)ccc1OC
• InChI: InChI=1S/C20H21N3O4/c1-23-20(25)15-7-5-4-6-14(15)18(22-23)19(24)21-11-10-13-8-9-16(26-2)17(12-13)27-3/h4-9,12H,10-11H2,1-3H3,(H,21,24)
• InChIKey: IMAPYPDGCBMOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide

Database IDs

• PubChem SID: 164282110
• PubChem CID: 3433883

CALCULATED PROPERTIES

• Acid pKa: 14.337054
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1328294
• LogD (pH = 7.4): 2.1328294
• Log P: 2.1328297
• Molar Refractivity: 101.7008 cm^3
• Polarizability: 38.206238 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds