N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 531186
• Molecular Formular: C18H14N4O2S
• Molecular Mass: 350.39436
• Monoisotopic Mass: 350.08374671
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)c1cc2scnc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H14N4O2S/c23-17(12-5-6-15-16(9-12)25-11-20-15)19-7-8-22-18(24)14-4-2-1-3-13(14)10-21-22/h1-6,9-11H,7-8H2,(H,19,23)
• InChIKey: UXDPOGITFQTQQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: N-[2-(1-oxophthalazin-2-yl)ethyl]-1,3-benzothiazole-6-carboxamide
• Synonyms: N-[2-(1-oxophthalazin-2(1H)-yl)ethyl]-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.645788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2297535
• LogD (pH = 7.4): 2.2298272
• Log P: 2.2298281
• Molar Refractivity: 96.209 cm^3
• Polarizability: 36.403313 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -2.91
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 4