N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase ID: 791177
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N(Cc1nnc(o1)CC)C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)C(c1n[nH]c(=O)c2c1cccc2)C)C
• InChI: InChI=1S/C17H19N5O3/c1-4-13-18-19-14(25-13)9-22(3)17(24)10(2)15-11-7-5-6-8-12(11)16(23)21-20-15/h5-8,10H,4,9H2,1-3H3,(H,21,23)
• InChIKey: ZHIGHXRKILUCGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• Synonyms: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.043308
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5133371
• LogD (pH = 7.4): 0.5132507
• Log P: 0.5133382
• Molar Refractivity: 92.4633 cm^3
• Polarizability: 33.787216 Å^3
• Polar Surface Area: 100.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.76
• LOG S: -2.34
• Polar Surface Area: 104.98 Å^2
• Rotatable Bonds: 5