N'-(3,5-dimethylphenyl)-N-methyl-N-(2-methylprop-2-en-1-yl)propanediamide

• ChemBase ID: 454051
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: C(=O)(CC(=O)Nc1cc(cc(c1)C)C)N(CC(=C)C)C
• Canonical SMILES: CC(=C)CN(C(=O)CC(=O)Nc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C16H22N2O2/c1-11(2)10-18(5)16(20)9-15(19)17-14-7-12(3)6-13(4)8-14/h6-8H,1,9-10H2,2-5H3,(H,17,19)
• InChIKey: UTRSPAILAQDCIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3,5-dimethylphenyl)-N-methyl-N-(2-methylprop-2-en-1-yl)propanediamide
• IUPAC Traditional name: N'-(3,5-dimethylphenyl)-N-methyl-N-(2-methylprop-2-en-1-yl)propanediamide
• Synonyms: N'-(3,5-dimethylphenyl)-N-methyl-N-(2-methylprop-2-en-1-yl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.116457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.745048
• LogD (pH = 7.4): 2.745047
• Log P: 2.745048
• Molar Refractivity: 82.4078 cm^3
• Polarizability: 30.751581 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.81
• LOG S: -3.6
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5