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

• ChemBase ID: 688154
• Molecular Formular: C22H25ClN2O5
• Molecular Mass: 432.8973
• Monoisotopic Mass: 432.14519959
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)CCNC(=O)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)CCNC(=O)C)OC
• InChI: InChI=1S/C22H25ClN2O5/c1-13(26)24-7-6-21(27)25-12-17-9-15-8-14(10-19(23)22(15)30-17)18-11-16(28-2)4-5-20(18)29-3/h4-5,8,10-11,17H,6-7,9,12H2,1-3H3,(H,24,26)(H,25,27)
• InChIKey: DYAAWWOXVSNMCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.343979
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0047498
• LogD (pH = 7.4): 2.0047498
• Log P: 2.00475
• Molar Refractivity: 113.2649 cm^3
• Polarizability: 45.302536 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.01
• LOG S: -5.02
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 6