N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 693249
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCc1nc2c(s1)CCC2
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C18H18N4O2S/c23-16(19-9-8-17-21-14-6-3-7-15(14)25-17)11-22-18(24)13-5-2-1-4-12(13)10-20-22/h1-2,4-5,10H,3,6-9,11H2,(H,19,23)
• InChIKey: JTMJJAMYMLIGEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(1-oxophthalazin-2-yl)acetamide
• Synonyms: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2-(1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.732758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8149718
• LogD (pH = 7.4): 1.8157578
• Log P: 1.8157678
• Molar Refractivity: 96.1206 cm^3
• Polarizability: 35.61326 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -3.32
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 5