N-(2,3-dimethylphenyl)-N'-[2-hydroxy-3-(3-methoxyphenoxy)propyl]propanediamide

• ChemBase ID: 819345
• Molecular Formular: C21H26N2O5
• Molecular Mass: 386.44154
• Monoisotopic Mass: 386.18417194
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)CC(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)CC(=O)Nc1cccc(c1C)C)O
• InChI: InChI=1S/C21H26N2O5/c1-14-6-4-9-19(15(14)2)23-21(26)11-20(25)22-12-16(24)13-28-18-8-5-7-17(10-18)27-3/h4-10,16,24H,11-13H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: WUYUHQJSOJOUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethylphenyl)-N'-[2-hydroxy-3-(3-methoxyphenoxy)propyl]propanediamide
• IUPAC Traditional name: N-(2,3-dimethylphenyl)-N'-[2-hydroxy-3-(3-methoxyphenoxy)propyl]propanediamide
• Synonyms: N-(2,3-dimethylphenyl)-N'-[2-hydroxy-3-(3-methoxyphenoxy)propyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.128861
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4028041
• LogD (pH = 7.4): 2.4028034
• Log P: 2.4028044
• Molar Refractivity: 107.0443 cm^3
• Polarizability: 40.739723 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.0
• LOG S: -3.73
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 9