N-methyl-2-[3-({[(5-methyl-1,2,4-oxadiazol-3-yl)methyl](propan-2-yl)carbamoyl}amino)phenyl]acetamide

• ChemBase ID: 340232
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: C(=O)(N(Cc1nc(on1)C)C(C)C)Nc1cc(CC(=O)NC)ccc1
• Canonical SMILES: CNC(=O)Cc1cccc(c1)NC(=O)N(C(C)C)Cc1noc(n1)C
• InChI: InChI=1S/C17H23N5O3/c1-11(2)22(10-15-19-12(3)25-21-15)17(24)20-14-7-5-6-13(8-14)9-16(23)18-4/h5-8,11H,9-10H2,1-4H3,(H,18,23)(H,20,24)
• InChIKey: JLPPVPOUMHRFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[3-({[(5-methyl-1,2,4-oxadiazol-3-yl)methyl](propan-2-yl)carbamoyl}amino)phenyl]acetamide
• IUPAC Traditional name: 2-[3-({isopropyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}amino)phenyl]-N-methylacetamide
• Synonyms: 2-{3-[({isopropyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}carbonyl)amino]phenyl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.277481
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5786835
• LogD (pH = 7.4): 1.578683
• Log P: 1.5786835
• Molar Refractivity: 95.7651 cm^3
• Polarizability: 35.117153 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.13
• LOG S: -2.92
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 6