N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 734881
• Molecular Formular: C21H23N3O2S
• Molecular Mass: 381.49122
• Monoisotopic Mass: 381.15109799
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCCSCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CSCCCNC(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H23N3O2S/c1-16-6-4-7-17(12-16)15-27-11-5-10-22-20(25)14-24-21(26)19-9-3-2-8-18(19)13-23-24/h2-4,6-9,12-13H,5,10-11,14-15H2,1H3,(H,22,25)
• InChIKey: AQVWYWOZXSBNRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-2-(1-oxophthalazin-2-yl)acetamide
• Synonyms: N-{3-[(3-methylbenzyl)thio]propyl}-2-(1-oxophthalazin-2(1H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.151515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2506347
• LogD (pH = 7.4): 3.2506347
• Log P: 3.2506347
• Molar Refractivity: 111.418 cm^3
• Polarizability: 41.66339 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -4.17
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 8