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

• ChemBase ID: 555732
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCCc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CCNC(=O)C(c1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C21H21N5O2/c1-12-7-8-16-17(11-12)24-18(23-16)9-10-22-20(27)13(2)19-14-5-3-4-6-15(14)21(28)26-25-19/h3-8,11,13H,9-10H2,1-2H3,(H,22,27)(H,23,24)(H,26,28)
• InChIKey: PDMNFAKBSCBBIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.004947
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0811827
• LogD (pH = 7.4): 2.5110562
• Log P: 2.5213141
• Molar Refractivity: 106.2245 cm^3
• Polarizability: 41.071518 Å^3
• Polar Surface Area: 99.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.98
• LOG S: -3.63
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 5