2-(2-chloro-4-fluorophenyl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide

• ChemBase ID: 434147
• Molecular Formular: C17H21ClFNO3
• Molecular Mass: 341.8049432
• Monoisotopic Mass: 341.11939944
• SMILES: C(=O)(NC1CC2(OCC1)CCOCC2)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(Cc1ccc(cc1Cl)F)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H21ClFNO3/c18-15-10-13(19)2-1-12(15)9-16(21)20-14-3-6-23-17(11-14)4-7-22-8-5-17/h1-2,10,14H,3-9,11H2,(H,20,21)
• InChIKey: GFOFIFFJJPODSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenyl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide
• IUPAC Traditional name: 2-(2-chloro-4-fluorophenyl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide
• Synonyms: 2-(2-chloro-4-fluorophenyl)-N-1,9-dioxaspiro[5.5]undec-4-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.749579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.620615
• LogD (pH = 7.4): 1.6206149
• Log P: 1.6206151
• Molar Refractivity: 85.9463 cm^3
• Polarizability: 33.341408 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.26
• LOG S: -4.14
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3