2-[4-(2-cyclohexyl-1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-N-(propan-2-yl)acetamide

• ChemBase ID: 433020
• Molecular Formular: C23H32N4O3
• Molecular Mass: 412.52518
• Monoisotopic Mass: 412.2474409
• SMILES: n1c(oc2c1ccc(C(=O)N1CCN(CC(=O)NC(C)C)CC1)c2)C1CCCCC1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)C(=O)c1ccc2c(c1)oc(n2)C1CCCCC1)C
• InChI: InChI=1S/C23H32N4O3/c1-16(2)24-21(28)15-26-10-12-27(13-11-26)23(29)18-8-9-19-20(14-18)30-22(25-19)17-6-4-3-5-7-17/h8-9,14,16-17H,3-7,10-13,15H2,1-2H3,(H,24,28)
• InChIKey: HBBDSAHQPXCSGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-cyclohexyl-1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-[4-(2-cyclohexyl-1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-N-isopropylacetamide
• Synonyms: 2-{4-[(2-cyclohexyl-1,3-benzoxazol-6-yl)carbonyl]-1-piperazinyl}-N-isopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.230981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0924182
• LogD (pH = 7.4): 2.364786
• Log P: 2.3696442
• Molar Refractivity: 115.2588 cm^3
• Polarizability: 45.481407 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.4
• LOG S: -3.9
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 4