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

• ChemBase ID: 720449
• Molecular Formular: C21H24ClNO4
• Molecular Mass: 389.87256
• Monoisotopic Mass: 389.13938593
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)CCC
• Canonical SMILES: CCCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cc(OC)ccc1OC
• InChI: InChI=1S/C21H24ClNO4/c1-4-5-20(24)23-12-16-9-14-8-13(10-18(22)21(14)27-16)17-11-15(25-2)6-7-19(17)26-3/h6-8,10-11,16H,4-5,9,12H2,1-3H3,(H,23,24)
• InChIKey: ITZJPYKVXNFWGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.018125
• LogD (pH = 7.4): 4.018125
• Log P: 4.018125
• Molar Refractivity: 104.9899 cm^3
• Polarizability: 42.23463 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.43
• LOG S: -5.61
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 3