6-methyl-1-(2-methylphenyl)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazin-2-one

• ChemBase ID: 410016
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(=O)N(C(C1)C)c1c(C)cccc1
• Canonical SMILES: CC1CN(CC(=O)N1c1ccccc1C)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C20H23N3O3/c1-13-7-3-5-9-16(13)23-14(2)11-22(12-18(23)24)20(25)19-15-8-4-6-10-17(15)26-21-19/h3,5,7,9,14H,4,6,8,10-12H2,1-2H3
• InChIKey: FRNPURDYQVFAPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-(2-methylphenyl)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazin-2-one
• IUPAC Traditional name: 6-methyl-1-(2-methylphenyl)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazin-2-one
• Synonyms: 6-methyl-1-(2-methylphenyl)-4-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.266163
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7728045
• LogD (pH = 7.4): 2.7728045
• Log P: 2.7728045
• Molar Refractivity: 98.4823 cm^3
• Polarizability: 36.69771 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.32
• LOG S: -3.54
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 2