4-(2-cyclohexyl-1,3-benzoxazole-6-carbonyl)-3,3-dimethylpiperazin-2-one

• ChemBase ID: 551397
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C2CCCCC2)C(C(=O)NCC1)(C)C
• Canonical SMILES: O=C1NCCN(C1(C)C)C(=O)c1ccc2c(c1)oc(n2)C1CCCCC1
• InChI: InChI=1S/C20H25N3O3/c1-20(2)19(25)21-10-11-23(20)18(24)14-8-9-15-16(12-14)26-17(22-15)13-6-4-3-5-7-13/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,21,25)
• InChIKey: AEYVDFWYTOELRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-cyclohexyl-1,3-benzoxazole-6-carbonyl)-3,3-dimethylpiperazin-2-one
• IUPAC Traditional name: 4-(2-cyclohexyl-1,3-benzoxazole-6-carbonyl)-3,3-dimethylpiperazin-2-one
• Synonyms: 4-[(2-cyclohexyl-1,3-benzoxazol-6-yl)carbonyl]-3,3-dimethyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.412976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5791435
• LogD (pH = 7.4): 2.5791464
• Log P: 2.5791466
• Molar Refractivity: 97.2795 cm^3
• Polarizability: 38.432816 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.56
• LOG S: -3.55
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 2