2-(2H-1,3-benzodioxol-5-yloxy)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide

• ChemBase ID: 536548
• Molecular Formular: C18H23NO6
• Molecular Mass: 349.37832
• Monoisotopic Mass: 349.15253746
• SMILES: c12cc(OCC(=O)NC3CC4(OCC3)CCOCC4)ccc1OCO2
• Canonical SMILES: O=C(NC1CCOC2(C1)CCOCC2)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23NO6/c20-17(11-22-14-1-2-15-16(9-14)24-12-23-15)19-13-3-6-25-18(10-13)4-7-21-8-5-18/h1-2,9,13H,3-8,10-12H2,(H,19,20)
• InChIKey: RQWPDBUQVXNXEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yloxy)-N-1,9-dioxaspiro[5.5]undec-4-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.54537
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.17966568
• LogD (pH = 7.4): 0.17966565
• Log P: 0.17966568
• Molar Refractivity: 87.9322 cm^3
• Polarizability: 34.94199 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.39
• LOG S: -3.54
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 4