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

• ChemBase ID: 837270
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CCCOCC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCOCCC1
• InChI: InChI=1S/C17H23N3O4/c1-2-23-11-8-20-15-5-4-13(12-14(15)18-17(20)22)16(21)19-6-3-9-24-10-7-19/h4-5,12H,2-3,6-11H2,1H3,(H,18,22)
• InChIKey: QWNQVQLYOUVBTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-5-(1,4-oxazepane-4-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(2-ethoxyethyl)-5-(1,4-oxazepane-4-carbonyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-(2-ethoxyethyl)-5-(1,4-oxazepan-4-ylcarbonyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6396928
• LogD (pH = 7.4): 0.63969105
• Log P: 0.6396929
• Molar Refractivity: 91.7145 cm^3
• Polarizability: 33.877335 Å^3
• Polar Surface Area: 71.11 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: -0.19
• LOG S: -3.02
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 5