N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N'-(2,4-dimethylphenyl)-N-methylethanediamide

• ChemBase ID: 616234
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: n1c(noc1CN(C(=O)C(=O)Nc1c(cc(cc1)C)C)C)C1CC1
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)C(=O)N(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C17H20N4O3/c1-10-4-7-13(11(2)8-10)18-16(22)17(23)21(3)9-14-19-15(20-24-14)12-5-6-12/h4,7-8,12H,5-6,9H2,1-3H3,(H,18,22)
• InChIKey: XUOGGXPBZOTYTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N'-(2,4-dimethylphenyl)-N-methylethanediamide
• IUPAC Traditional name: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N'-(2,4-dimethylphenyl)-N-methylethanediamide
• Synonyms: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N'-(2,4-dimethylphenyl)-N-methylethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.565891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.791728
• LogD (pH = 7.4): 2.7917
• Log P: 2.7917285
• Molar Refractivity: 90.9932 cm^3
• Polarizability: 33.10222 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -2.46
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5