N-(carbamoylmethyl)-N'-(3,5-dimethylphenyl)propanediamide

• ChemBase ID: 721069
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: C(=O)(CC(=O)NCC(=O)N)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)cc(c1)C)CC(=O)NCC(=O)N
• InChI: InChI=1S/C13H17N3O3/c1-8-3-9(2)5-10(4-8)16-13(19)6-12(18)15-7-11(14)17/h3-5H,6-7H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)
• InChIKey: CSWYZDAHOQRFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamoylmethyl)-N'-(3,5-dimethylphenyl)propanediamide
• IUPAC Traditional name: N-(carbamoylmethyl)-N'-(3,5-dimethylphenyl)propanediamide
• Synonyms: N-(2-amino-2-oxoethyl)-N'-(3,5-dimethylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6736765
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.21780153
• LogD (pH = 7.4): 0.21779943
• Log P: 0.21780156
• Molar Refractivity: 71.9732 cm^3
• Polarizability: 26.72066 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.38
• LOG S: -1.44
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 5