N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide

• ChemBase ID: 849868
• Molecular Formular: C23H26ClNO5
• Molecular Mass: 431.90924
• Monoisotopic Mass: 431.14995062
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)C1CCOCC1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1CCOCC1)OC
• InChI: InChI=1S/C23H26ClNO5/c1-27-17-3-4-21(28-2)19(12-17)15-9-16-10-18(30-22(16)20(24)11-15)13-25-23(26)14-5-7-29-8-6-14/h3-4,9,11-12,14,18H,5-8,10,13H2,1-2H3,(H,25,26)
• InChIKey: WWLRBYSDELGHDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide
• IUPAC Traditional name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide
• Synonyms: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4586
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2940261
• LogD (pH = 7.4): 3.2940261
• Log P: 3.2940261
• Molar Refractivity: 114.5127 cm^3
• Polarizability: 45.88925 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.0
• LOG S: -5.25
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4