N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,6-trifluorobenzamide

• ChemBase ID: 412956
• Molecular Formular: C21H14ClF3N2O2
• Molecular Mass: 418.7962696
• Monoisotopic Mass: 418.06959004
• SMILES: c1(C(=O)NCC2Oc3c(cc(cc3c3ccncc3)Cl)C2)c(c(ccc1F)F)F
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ccncc1)CNC(=O)c1c(F)ccc(c1F)F
• InChI: InChI=1S/C21H14ClF3N2O2/c22-13-7-12-8-14(29-20(12)15(9-13)11-3-5-26-6-4-11)10-27-21(28)18-16(23)1-2-17(24)19(18)25/h1-7,9,14H,8,10H2,(H,27,28)
• InChIKey: YVJCKXLLPDTNLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,6-trifluorobenzamide
• IUPAC Traditional name: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,6-trifluorobenzamide
• Synonyms: N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,6-trifluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.14898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2078576
• LogD (pH = 7.4): 4.2522964
• Log P: 4.2529707
• Molar Refractivity: 101.9984 cm^3
• Polarizability: 39.227116 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.03
• LOG S: -7.27
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4