2-(1H-1,3-benzodiazol-1-yl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]propanamide

• ChemBase ID: 428283
• Molecular Formular: C19H17N5O2
• Molecular Mass: 347.37058
• Monoisotopic Mass: 347.13822481
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCc1n[nH]c(=O)c2c1cccc2)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)NCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C19H17N5O2/c1-12(24-11-21-15-8-4-5-9-17(15)24)18(25)20-10-16-13-6-2-3-7-14(13)19(26)23-22-16/h2-9,11-12H,10H2,1H3,(H,20,25)(H,23,26)
• InChIKey: KNPPMZUFRFUYJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]propanamide
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]propanamide
• Synonyms: 2-(1H-benzimidazol-1-yl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0317135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2182286
• LogD (pH = 7.4): 1.4778296
• Log P: 1.4830242
• Molar Refractivity: 96.5998 cm^3
• Polarizability: 37.467194 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -2.83
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4