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

• ChemBase ID: 532122
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N(Cc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCN(C(=O)Cn1ncc2c(c1=O)cccc2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H21N5O3/c1-2-23(11-16-21-18(27-22-16)13-7-5-8-13)17(25)12-24-19(26)15-9-4-3-6-14(15)10-20-24/h3-4,6,9-10,13H,2,5,7-8,11-12H2,1H3
• InChIKey: IHMMOKQVLODESW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.540356
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2608864
• LogD (pH = 7.4): 2.2608864
• Log P: 2.2608864
• Molar Refractivity: 100.7033 cm^3
• Polarizability: 36.734306 Å^3
• Polar Surface Area: 91.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.25
• LOG S: -2.95
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 6