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

• ChemBase ID: 421830
• Molecular Formular: C22H26ClNO4
• Molecular Mass: 403.89914
• Monoisotopic Mass: 403.155036
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)C(C)(C)C)OC
• InChI: InChI=1S/C22H26ClNO4/c1-22(2,3)21(25)24-12-16-9-14-8-13(10-18(23)20(14)28-16)17-11-15(26-4)6-7-19(17)27-5/h6-8,10-11,16H,9,12H2,1-5H3,(H,24,25)
• InChIKey: DTLCYSSFIXHOHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.481122
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.672557
• LogD (pH = 7.4): 4.672557
• Log P: 4.672557
• Molar Refractivity: 109.4644 cm^3
• Polarizability: 44.07576 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: 4.61
• LOG S: -5.74
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4