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

• ChemBase ID: 373195
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCc1nc(no1)C1CC1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C18H19N5O3/c1-11-13-4-2-3-5-14(13)18(25)23(21-11)10-15(24)19-9-8-16-20-17(22-26-16)12-6-7-12/h2-5,12H,6-10H2,1H3,(H,19,24)
• InChIKey: BEMSMOLCXSSPGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477171
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2097032
• LogD (pH = 7.4): 1.2097031
• Log P: 1.2097032
• Molar Refractivity: 94.9752 cm^3
• Polarizability: 34.904137 Å^3
• Polar Surface Area: 100.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.81
• LOG S: -2.4
• Polar Surface Area: 102.91 Å^2
• Rotatable Bonds: 6