N,N-dimethyl-N'-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)butanediamide

• ChemBase ID: 608704
• Molecular Formular: C22H23F3N2O4
• Molecular Mass: 436.4242296
• Monoisotopic Mass: 436.16099189
• SMILES: C(Oc1cc(c2cc3c(OC(C3)CNC(=O)CCC(=O)N(C)C)cc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(CCC(=O)N(C)C)NCC1Cc2c(O1)ccc(c2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C22H23F3N2O4/c1-27(2)21(29)9-8-20(28)26-13-18-12-16-10-15(6-7-19(16)30-18)14-4-3-5-17(11-14)31-22(23,24)25/h3-7,10-11,18H,8-9,12-13H2,1-2H3,(H,26,28)
• InChIKey: BBBDZJDYSOJEOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-N'-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)butanediamide
• IUPAC Traditional name: N,N-dimethyl-N'-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)succinamide
• Synonyms: N,N-dimethyl-N'-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.380673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4807022
• LogD (pH = 7.4): 3.4807022
• Log P: 3.4807022
• Molar Refractivity: 103.61 cm^3
• Polarizability: 41.93155 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.16
• LOG S: -5.29
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7