N-(3,5-dimethylphenyl)-N'-[3-(pyridin-3-yloxy)propyl]propanediamide

• ChemBase ID: 855511
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: C(=O)(CC(=O)NCCCOc1cnccc1)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)cc(c1)C)NCCCOc1cccnc1
• InChI: InChI=1S/C19H23N3O3/c1-14-9-15(2)11-16(10-14)22-19(24)12-18(23)21-7-4-8-25-17-5-3-6-20-13-17/h3,5-6,9-11,13H,4,7-8,12H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: TWVWXIMDXFNGBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethylphenyl)-N'-[3-(pyridin-3-yloxy)propyl]propanediamide
• IUPAC Traditional name: N-(3,5-dimethylphenyl)-N'-[3-(pyridin-3-yloxy)propyl]propanediamide
• Synonyms: N-(3,5-dimethylphenyl)-N'-[3-(pyridin-3-yloxy)propyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.163366
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9632399
• LogD (pH = 7.4): 2.0321245
• Log P: 2.0330977
• Molar Refractivity: 97.3271 cm^3
• Polarizability: 36.689926 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.77
• LOG S: -4.06
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 8