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

• ChemBase ID: 860881
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CCC(=O)NCC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCNC(=O)CC1
• InChI: InChI=1S/C17H22N4O4/c1-2-25-10-9-21-14-4-3-12(11-13(14)19-17(21)24)16(23)20-7-5-15(22)18-6-8-20/h3-4,11H,2,5-10H2,1H3,(H,18,22)(H,19,24)
• InChIKey: KXLSAFMQLQVZIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.696969
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.24156196
• LogD (pH = 7.4): -0.2415639
• Log P: -0.24156183
• Molar Refractivity: 93.3085 cm^3
• Polarizability: 34.423664 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.79
• LOG S: -2.04
• Polar Surface Area: 96.43 Å^2
• Rotatable Bonds: 5