N-(3,5-dimethylphenyl)-N'-(prop-2-en-1-yl)-N'-(pyridin-3-ylmethyl)propanediamide

• ChemBase ID: 846116
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: C(=O)(CC(=O)Nc1cc(cc(c1)C)C)N(Cc1cnccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CC(=O)Nc1cc(C)cc(c1)C)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O2/c1-4-8-23(14-17-6-5-7-21-13-17)20(25)12-19(24)22-18-10-15(2)9-16(3)11-18/h4-7,9-11,13H,1,8,12,14H2,2-3H3,(H,22,24)
• InChIKey: NTCCXPYOVXANAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethylphenyl)-N'-(prop-2-en-1-yl)-N'-(pyridin-3-ylmethyl)propanediamide
• IUPAC Traditional name: N-(3,5-dimethylphenyl)-N'-(prop-2-en-1-yl)-N'-(pyridin-3-ylmethyl)propanediamide
• Synonyms: N-allyl-N'-(3,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.095444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.936225
• LogD (pH = 7.4): 3.007477
• Log P: 3.0084875
• Molar Refractivity: 100.5815 cm^3
• Polarizability: 37.60383 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -2.6
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7