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

• ChemBase ID: 500935
• Molecular Formular: C20H20F3NO4
• Molecular Mass: 395.3723096
• Monoisotopic Mass: 395.13444279
• SMILES: C(Oc1cc(c2cc3c(OC(C3)CNC(=O)CCOC)cc2)ccc1)(F)(F)F
• Canonical SMILES: COCCC(=O)NCC1Cc2c(O1)ccc(c2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C20H20F3NO4/c1-26-8-7-19(25)24-12-17-11-15-9-14(5-6-18(15)27-17)13-3-2-4-16(10-13)28-20(21,22)23/h2-6,9-10,17H,7-8,11-12H2,1H3,(H,24,25)
• InChIKey: NUOZGNDGWLQNIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.304993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.078321
• LogD (pH = 7.4): 4.078321
• Log P: 4.078321
• Molar Refractivity: 92.2539 cm^3
• Polarizability: 37.72671 Å^3
• Polar Surface Area: 56.79 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: 4.42
• LOG S: -5.22
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6