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

• ChemBase ID: 505509
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CC(OCC1)(C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCOC(C1)(C)C
• InChI: InChI=1S/C18H25N3O4/c1-4-24-9-8-21-15-6-5-13(11-14(15)19-17(21)23)16(22)20-7-10-25-18(2,3)12-20/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,23)
• InChIKey: DSGVACJKTSBHDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2768847
• LogD (pH = 7.4): 1.276883
• Log P: 1.2768849
• Molar Refractivity: 95.9061 cm^3
• Polarizability: 35.70937 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: 0.45
• LOG S: -2.13
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 5