2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 224532
• Molecular Formular: C21H23N3O5
• Molecular Mass: 397.42442
• Monoisotopic Mass: 397.16377085
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cn1ncc2c(c1=O)c(OC)c(cc2)OC
• InChI: InChI=1S/C21H23N3O5/c1-27-16-7-4-14(5-8-16)10-11-22-18(25)13-24-21(26)19-15(12-23-24)6-9-17(28-2)20(19)29-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,25)
• InChIKey: AOVKVXFFYJLHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

Database IDs

• PubChem SID: 164280442
• PubChem CID: 52905050

CALCULATED PROPERTIES

• Acid pKa: 14.723691
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6484023
• LogD (pH = 7.4): 1.6484022
• Log P: 1.6484023
• Molar Refractivity: 108.6349 cm^3
• Polarizability: 40.75191 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds