N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,6-trifluorobenzamide

• ChemBase ID: 430192
• Molecular Formular: C24H19ClF3NO4
• Molecular Mass: 477.8601696
• Monoisotopic Mass: 477.09547043
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4c(ccc(c4)OC)OC)cc3Cl)C2)c(c(ccc1F)F)F
• Canonical SMILES: COc1ccc(c(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1c(F)ccc(c1F)F)OC
• InChI: InChI=1S/C24H19ClF3NO4/c1-31-14-3-6-20(32-2)16(10-14)12-7-13-8-15(33-23(13)17(25)9-12)11-29-24(30)21-18(26)4-5-19(27)22(21)28/h3-7,9-10,15H,8,11H2,1-2H3,(H,29,30)
• InChIKey: JNBHDEKNYBZZGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,6-trifluorobenzamide
• IUPAC Traditional name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,6-trifluorobenzamide
• Synonyms: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,6-trifluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.14898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1552997
• LogD (pH = 7.4): 5.155232
• Log P: 5.1553006
• Molar Refractivity: 117.0817 cm^3
• Polarizability: 45.200176 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.94
• LOG S: -8.04
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4