N-[2-(cyclohexylsulfanyl)ethyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 335752
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCSC1CCCCC1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCSC1CCCCC1
• InChI: InChI=1S/C18H23N3O2S/c22-17(19-10-11-24-15-7-2-1-3-8-15)13-21-18(23)16-9-5-4-6-14(16)12-20-21/h4-6,9,12,15H,1-3,7-8,10-11,13H2,(H,19,22)
• InChIKey: UBSLLSNKEMAILF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohexylsulfanyl)ethyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-[2-(cyclohexylsulfanyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
• Synonyms: N-[2-(cyclohexylthio)ethyl]-2-(1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.089884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4923654
• LogD (pH = 7.4): 2.4923656
• Log P: 2.4923656
• Molar Refractivity: 98.1162 cm^3
• Polarizability: 36.951565 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -3.59
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 6