N-(2,5-dimethylphenyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]propanediamide

• ChemBase ID: 702120
• Molecular Formular: C21H26N2O5
• Molecular Mass: 386.44154
• Monoisotopic Mass: 386.18417194
• SMILES: c1(c(cc(cc1OC)CNC(=O)CC(=O)Nc1c(ccc(c1)C)C)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CC(=O)Nc2cc(C)ccc2C)cc(c1OC)OC
• InChI: InChI=1S/C21H26N2O5/c1-13-6-7-14(2)16(8-13)23-20(25)11-19(24)22-12-15-9-17(26-3)21(28-5)18(10-15)27-4/h6-10H,11-12H2,1-5H3,(H,22,24)(H,23,25)
• InChIKey: MUGZCFXBAIGPDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethylphenyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]propanediamide
• IUPAC Traditional name: N-(2,5-dimethylphenyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]propanediamide
• Synonyms: N-(2,5-dimethylphenyl)-N'-(3,4,5-trimethoxybenzyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.172607
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7982202
• LogD (pH = 7.4): 2.7982194
• Log P: 2.7982202
• Molar Refractivity: 108.0686 cm^3
• Polarizability: 40.793285 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: 1.74
• LOG S: -3.5
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 8