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

• ChemBase ID: 841034
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H21N5O2/c1-14-15-7-2-3-8-16(15)21(28)26(25-14)13-20(27)22-12-6-11-19-23-17-9-4-5-10-18(17)24-19/h2-5,7-10H,6,11-13H2,1H3,(H,22,27)(H,23,24)
• InChIKey: BGMQXQYQQQJYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.834109
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3254191
• LogD (pH = 7.4): 1.5589093
• Log P: 1.5629987
• Molar Refractivity: 106.001 cm^3
• Polarizability: 41.15157 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -2.94
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 6