N'-(3,5-dimethylphenyl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propanediamide

• ChemBase ID: 844788
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: O1c2c(CC1C)cc(CNC(=O)CC(=O)Nc1cc(cc(c1)C)C)cc2
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)cc(c1)C)NCc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C21H24N2O3/c1-13-6-14(2)8-18(7-13)23-21(25)11-20(24)22-12-16-4-5-19-17(10-16)9-15(3)26-19/h4-8,10,15H,9,11-12H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: MQOSNGTVOIAHQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3,5-dimethylphenyl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propanediamide
• IUPAC Traditional name: N'-(3,5-dimethylphenyl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propanediamide
• Synonyms: N-(3,5-dimethylphenyl)-N'-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.152021
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5700262
• LogD (pH = 7.4): 3.5700254
• Log P: 3.5700262
• Molar Refractivity: 102.8706 cm^3
• Polarizability: 38.611362 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.66
• LOG S: -4.9
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5