2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase ID: 379801
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(c1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(NC(=O)Cn1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C21H21N5O2/c1-12-8-9-17-18(10-12)24-20(23-17)14(3)22-19(27)11-26-21(28)16-7-5-4-6-15(16)13(2)25-26/h4-10,14H,11H2,1-3H3,(H,22,27)(H,23,24)
• InChIKey: KABFKEDXGLWTGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• Synonyms: N-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.630699
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8751305
• LogD (pH = 7.4): 2.115256
• Log P: 2.1195104
• Molar Refractivity: 106.0817 cm^3
• Polarizability: 41.070885 Å^3
• Polar Surface Area: 90.45 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: 1.82
• LOG S: -3.49
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4