N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 511560
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C16H19N3O4/c1-2-23-14-10-22-9-13(14)18-15(20)8-19-16(21)12-6-4-3-5-11(12)7-17-19/h3-7,13-14H,2,8-10H2,1H3,(H,18,20)/t13-,14-/m0/s1
• InChIKey: USGWHGWJDUAJAA-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(1-oxophthalazin-2-yl)acetamide
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydro-3-furanyl]-2-(1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.551639
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31914783
• LogD (pH = 7.4): 0.31914517
• Log P: 0.31914788
• Molar Refractivity: 84.0847 cm^3
• Polarizability: 31.653103 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.56
• LOG S: -2.35
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 5