5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2-ethoxyethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 500501
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1C[C@@H](O[C@@H](C1)C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H25N3O4/c1-4-24-8-7-21-16-6-5-14(9-15(16)19-18(21)23)17(22)20-10-12(2)25-13(3)11-20/h5-6,9,12-13H,4,7-8,10-11H2,1-3H3,(H,19,23)/t12-,13+
• InChIKey: NBODAWAAESTYEN-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2-ethoxyethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2-ethoxyethyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 5-{[(2R*,6S*)-2,6-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): 1.412883
• LogD (pH = 7.4): 1.4128814
• Log P: 1.4128832
• Molar Refractivity: 95.6867 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: 0.41
• LOG S: -2.1
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 5