4-cyclobutaneamido-N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}benzamide

• ChemBase ID: 598765
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: n1c(cc(o1)C(C)C)CN(C(=O)c1ccc(NC(=O)C2CCC2)cc1)C
• Canonical SMILES: CC(c1onc(c1)CN(C(=O)c1ccc(cc1)NC(=O)C1CCC1)C)C
• InChI: InChI=1S/C20H25N3O3/c1-13(2)18-11-17(22-26-18)12-23(3)20(25)15-7-9-16(10-8-15)21-19(24)14-5-4-6-14/h7-11,13-14H,4-6,12H2,1-3H3,(H,21,24)
• InChIKey: MSYCYRRVUCBGEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclobutaneamido-N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}benzamide
• IUPAC Traditional name: 4-cyclobutaneamido-N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N-methylbenzamide
• Synonyms: 4-[(cyclobutylcarbonyl)amino]-N-[(5-isopropylisoxazol-3-yl)methyl]-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.456232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9908595
• LogD (pH = 7.4): 2.99086
• Log P: 2.9908605
• Molar Refractivity: 101.4707 cm^3
• Polarizability: 37.554573 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -3.82
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6