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

• ChemBase ID: 758315
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CCN(CC1)CCC)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCN(CC1)CCC
• InChI: InChI=1S/C19H28N4O3/c1-3-7-21-8-10-22(11-9-21)18(24)15-5-6-17-16(14-15)20-19(25)23(17)12-13-26-4-2/h5-6,14H,3-4,7-13H2,1-2H3,(H,20,25)
• InChIKey: WGWYVOHMFMRDGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35459262
• LogD (pH = 7.4): 1.2317117
• Log P: 1.5246836
• Molar Refractivity: 103.0973 cm^3
• Polarizability: 38.3547 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -2.3
• Polar Surface Area: 70.57 Å^2
• Rotatable Bonds: 7