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

• ChemBase ID: 394628
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CC(=O)N(CC1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCN(C(=O)C1)C
• InChI: InChI=1S/C17H22N4O4/c1-3-25-9-8-21-14-5-4-12(10-13(14)18-17(21)24)16(23)20-7-6-19(2)15(22)11-20/h4-5,10H,3,6-9,11H2,1-2H3,(H,18,24)
• InChIKey: SMICWSVDGHYSJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7443695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25489855
• LogD (pH = 7.4): -0.25490037
• Log P: -0.2548985
• Molar Refractivity: 93.5058 cm^3
• Polarizability: 34.423595 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: -1.1
• LOG S: -1.8
• Polar Surface Area: 87.64 Å^2
• Rotatable Bonds: 5