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

• ChemBase ID: 843513
• Molecular Formular: C23H26ClNO4
• Molecular Mass: 415.90984
• Monoisotopic Mass: 415.155036
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)C1CCCC1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1CCCC1)OC
• InChI: InChI=1S/C23H26ClNO4/c1-27-17-7-8-21(28-2)19(12-17)15-9-16-10-18(29-22(16)20(24)11-15)13-25-23(26)14-5-3-4-6-14/h7-9,11-12,14,18H,3-6,10,13H2,1-2H3,(H,25,26)
• InChIKey: XULBSZUNQBHQHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.510034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.541954
• LogD (pH = 7.4): 4.541954
• Log P: 4.541954
• Molar Refractivity: 112.3632 cm^3
• Polarizability: 45.1891 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.84
• LOG S: -6.17
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4