N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase ID: 317347
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1c(onc1CC(C)C)CN(C(=O)c1c(NCC=C)cccc1)C
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(Cc1onc(n1)CC(C)C)C
• InChI: InChI=1S/C18H24N4O2/c1-5-10-19-15-9-7-6-8-14(15)18(23)22(4)12-17-20-16(21-24-17)11-13(2)3/h5-9,13,19H,1,10-12H2,2-4H3
• InChIKey: RIMYGKIKIJYNKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC Traditional name: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(prop-2-en-1-ylamino)benzamide
• Synonyms: 2-(allylamino)-N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7607718
• LogD (pH = 7.4): 3.7613032
• Log P: 3.7613099
• Molar Refractivity: 97.2429 cm^3
• Polarizability: 35.261055 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -3.9
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 8