4-chloro-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-propanamidobenzamide

• ChemBase ID: 483583
• Molecular Formular: C16H19ClN4O3
• Molecular Mass: 350.80006
• Monoisotopic Mass: 350.11456817
• SMILES: c1(C(=O)N(Cc2nc(on2)CC)C)c(NC(=O)CC)cc(cc1)Cl
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)N(Cc1noc(n1)CC)C
• InChI: InChI=1S/C16H19ClN4O3/c1-4-14(22)18-12-8-10(17)6-7-11(12)16(23)21(3)9-13-19-15(5-2)24-20-13/h6-8H,4-5,9H2,1-3H3,(H,18,22)
• InChIKey: IXYINOYEPJPUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-propanamidobenzamide
• IUPAC Traditional name: 4-chloro-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-propanamidobenzamide
• Synonyms: 4-chloro-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.465619
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.28895
• LogD (pH = 7.4): 3.2889464
• Log P: 3.2889502
• Molar Refractivity: 93.0315 cm^3
• Polarizability: 33.857254 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -3.29
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6