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

• ChemBase ID: 597306
• Molecular Formular: C23H27ClN2O5
• Molecular Mass: 446.92388
• Monoisotopic Mass: 446.16084965
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)CCC(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)CCC(=O)N(C)C)OC
• InChI: InChI=1S/C23H27ClN2O5/c1-26(2)22(28)8-7-21(27)25-13-17-10-15-9-14(11-19(24)23(15)31-17)18-12-16(29-3)5-6-20(18)30-4/h5-6,9,11-12,17H,7-8,10,13H2,1-4H3,(H,25,27)
• InChIKey: FGNLGFBNYAAMGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5520935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3382926
• LogD (pH = 7.4): 2.3382926
• Log P: 2.3382926
• Molar Refractivity: 118.2709 cm^3
• Polarizability: 47.140247 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.41
• LOG S: -4.98
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6