5-(4-acetylpiperazine-1-carbonyl)-1-(2-ethoxyethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 400268
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CCN(C(=O)C)CC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H24N4O4/c1-3-26-11-10-22-16-5-4-14(12-15(16)19-18(22)25)17(24)21-8-6-20(7-9-21)13(2)23/h4-5,12H,3,6-11H2,1-2H3,(H,19,25)
• InChIKey: QIAGRNIPLJJROL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-acetylpiperazine-1-carbonyl)-1-(2-ethoxyethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-(4-acetylpiperazine-1-carbonyl)-1-(2-ethoxyethyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 5-[(4-acetylpiperazin-1-yl)carbonyl]-1-(2-ethoxyethyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12775262
• LogD (pH = 7.4): -0.12775433
• Log P: -0.12775247
• Molar Refractivity: 98.0959 cm^3
• Polarizability: 36.253063 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.74
• LOG S: -2.32
• Polar Surface Area: 87.64 Å^2
• Rotatable Bonds: 5