4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-1,4-diazepan-2-one

• ChemBase ID: 690392
• Molecular Formular: C17H17N3O6
• Molecular Mass: 359.33338
• Monoisotopic Mass: 359.11173528
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N1CC(=O)NCCC1
• Canonical SMILES: O=C1NCCCN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N3O6/c21-15-7-20(5-1-4-18-15)17(22)12-8-24-16(19-12)9-23-11-2-3-13-14(6-11)26-10-25-13/h2-3,6,8H,1,4-5,7,9-10H2,(H,18,21)
• InChIKey: CTDKGOAVTCIIGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-1,4-diazepan-2-one
• IUPAC Traditional name: 4-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-1,4-diazepan-2-one
• Synonyms: 4-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97648
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.35466674
• LogD (pH = 7.4): -0.35466775
• Log P: -0.3546667
• Molar Refractivity: 87.1368 cm^3
• Polarizability: 33.59645 Å^3
• Polar Surface Area: 103.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -2.23
• LOG S: -1.23
• Polar Surface Area: 103.13 Å^2
• Rotatable Bonds: 4