N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase ID: 513657
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N(Cc1ccc(cc1)C)CCOC)C
• Canonical SMILES: COCCN(C(=O)C(c1n[nH]c(=O)c2c1cccc2)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C22H25N3O3/c1-15-8-10-17(11-9-15)14-25(12-13-28-3)22(27)16(2)20-18-6-4-5-7-19(18)21(26)24-23-20/h4-11,16H,12-14H2,1-3H3,(H,24,26)
• InChIKey: KMXNDJODKJQXFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC Traditional name: N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• Synonyms: N-(2-methoxyethyl)-N-(4-methylbenzyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.043293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1015763
• LogD (pH = 7.4): 3.1014898
• Log P: 3.1015773
• Molar Refractivity: 109.2278 cm^3
• Polarizability: 41.134537 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -4.02
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 7