N-[(2,5-dimethoxyphenyl)methyl]-N'-(3,5-dimethylphenyl)propanediamide

• ChemBase ID: 848993
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: C(=O)(CC(=O)NCc1c(ccc(c1)OC)OC)Nc1cc(cc(c1)C)C
• Canonical SMILES: COc1ccc(cc1CNC(=O)CC(=O)Nc1cc(C)cc(c1)C)OC
• InChI: InChI=1S/C20H24N2O4/c1-13-7-14(2)9-16(8-13)22-20(24)11-19(23)21-12-15-10-17(25-3)5-6-18(15)26-4/h5-10H,11-12H2,1-4H3,(H,21,23)(H,22,24)
• InChIKey: HKRGRJWGHTZLAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-dimethoxyphenyl)methyl]-N'-(3,5-dimethylphenyl)propanediamide
• IUPAC Traditional name: N-[(2,5-dimethoxyphenyl)methyl]-N'-(3,5-dimethylphenyl)propanediamide
• Synonyms: N-(2,5-dimethoxybenzyl)-N'-(3,5-dimethylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.150331
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9558914
• LogD (pH = 7.4): 2.9558907
• Log P: 2.9558914
• Molar Refractivity: 101.6054 cm^3
• Polarizability: 38.258972 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.1
• LOG S: -4.44
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7