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

• ChemBase ID: 727552
• Molecular Formular: C21H23ClN2O5
• Molecular Mass: 418.87072
• Monoisotopic Mass: 418.12954953
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)CNC(=O)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)CNC(=O)C)OC
• InChI: InChI=1S/C21H23ClN2O5/c1-12(25)23-11-20(26)24-10-16-7-14-6-13(8-18(22)21(14)29-16)17-9-15(27-2)4-5-19(17)28-3/h4-6,8-9,16H,7,10-11H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: LDJWTGRWTIBZMZ-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-acetamidoacetamide
• IUPAC Traditional name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamidoacetamide
• Synonyms: N~2~-acetyl-N~1~-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.149125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.767737
• LogD (pH = 7.4): 1.7677304
• Log P: 1.7677372
• Molar Refractivity: 108.5655 cm^3
• Polarizability: 43.465504 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.8
• LOG S: -4.29
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 5