N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N-methyl-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 853036
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N(Cc1n(ccn1)Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)Cn1ncc2c(c1=O)cccc2)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C22H21N5O2/c1-25(15-20-23-11-12-26(20)14-17-7-3-2-4-8-17)21(28)16-27-22(29)19-10-6-5-9-18(19)13-24-27/h2-13H,14-16H2,1H3
• InChIKey: VSYYSHNERKCNLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N-methyl-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-2-(1-oxophthalazin-2-yl)acetamide
• Synonyms: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N-methyl-2-(1-oxophthalazin-2(1H)-yl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.71
• LOG S: -3.48
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 1.4473724
• LogD (pH = 7.4): 1.9440794
• Log P: 1.9592766
• Molar Refractivity: 111.1781 cm^3
• Polarizability: 41.32657 Å^3
• Polar Surface Area: 70.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.573969
• H Acceptors: 4
• H Donor: 0