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

• ChemBase ID: 551560
• Molecular Formular: C20H25N3O5
• Molecular Mass: 387.4296
• Monoisotopic Mass: 387.17942092
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N1CCN(CCC1)CCC
• Canonical SMILES: CCCN1CCCN(CC1)C(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O5/c1-2-6-22-7-3-8-23(10-9-22)20(24)16-12-26-19(21-16)13-25-15-4-5-17-18(11-15)28-14-27-17/h4-5,11-12H,2-3,6-10,13-14H2,1H3
• InChIKey: YJKCPSNYGGPZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.88304996
• LogD (pH = 7.4): 0.8871631
• Log P: 1.6485914
• Molar Refractivity: 101.625 cm^3
• Polarizability: 39.313522 Å^3
• Polar Surface Area: 77.27 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 0
• Log P: 0.85
• LOG S: -2.75
• Polar Surface Area: 77.27 Å^2