2-methoxy-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide

• ChemBase ID: 738897
• Molecular Formular: C19H18F3NO4
• Molecular Mass: 381.3457296
• Monoisotopic Mass: 381.11879272
• SMILES: C(Oc1cc(c2cc3c(OC(C3)CNC(=O)COC)cc2)ccc1)(F)(F)F
• Canonical SMILES: COCC(=O)NCC1Oc2c(C1)cc(cc2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C19H18F3NO4/c1-25-11-18(24)23-10-16-9-14-7-13(5-6-17(14)26-16)12-3-2-4-15(8-12)27-19(20,21)22/h2-8,16H,9-11H2,1H3,(H,23,24)
• InChIKey: NMHXKFOVVCICFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.039333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8413084
• LogD (pH = 7.4): 3.8413084
• Log P: 3.8413084
• Molar Refractivity: 87.5545 cm^3
• Polarizability: 35.902657 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.16
• LOG S: -4.6
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5