3-benzyl-4-[2-(propan-2-yl)-1,3-benzoxazole-5-carbonyl]piperazin-2-one

• ChemBase ID: 859105
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)C(C)C)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)c1ccc2c(c1)nc(o2)C(C)C
• InChI: InChI=1S/C22H23N3O3/c1-14(2)21-24-17-13-16(8-9-19(17)28-21)22(27)25-11-10-23-20(26)18(25)12-15-6-4-3-5-7-15/h3-9,13-14,18H,10-12H2,1-2H3,(H,23,26)
• InChIKey: XJOCUWKPVQCZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-[2-(propan-2-yl)-1,3-benzoxazole-5-carbonyl]piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-(2-isopropyl-1,3-benzoxazole-5-carbonyl)piperazin-2-one
• Synonyms: 3-benzyl-4-[(2-isopropyl-1,3-benzoxazol-5-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.602021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.932726
• LogD (pH = 7.4): 2.9327269
• Log P: 2.932727
• Molar Refractivity: 105.1844 cm^3
• Polarizability: 41.384937 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.27
• LOG S: -4.4
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3