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

• ChemBase ID: 843606
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N(Cc1c(OCC)cccc1)CC
• Canonical SMILES: CCOc1ccccc1CN(C(=O)c1nn(C)c(=O)c2c1cccc2)CC
• InChI: InChI=1S/C21H23N3O3/c1-4-24(14-15-10-6-9-13-18(15)27-5-2)21(26)19-16-11-7-8-12-17(16)20(25)23(3)22-19/h6-13H,4-5,14H2,1-3H3
• InChIKey: KGPDTWWCPXVFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9391315
• LogD (pH = 7.4): 2.9391315
• Log P: 2.9391315
• Molar Refractivity: 104.8765 cm^3
• Polarizability: 39.349277 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.5
• LOG S: -4.0
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6