N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 545815
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H19N3O3S/c22-11-14(7-13-5-6-25-12-13)8-19-17(23)10-21-18(24)16-4-2-1-3-15(16)9-20-21/h1-6,9,12,14,22H,7-8,10-11H2,(H,19,23)
• InChIKey: JWGRKQGSMPAUQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-(1-oxophthalazin-2-yl)acetamide
• Synonyms: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-2-(1-oxophthalazin-2(1H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.78929
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3162776
• LogD (pH = 7.4): 1.3162776
• Log P: 1.3162776
• Molar Refractivity: 97.2536 cm^3
• Polarizability: 36.153584 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.94
• LOG S: -2.61
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7