2-butyl-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 673704
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)N1CCN(c3ncccc3)CC1)c2
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H24N4O2/c1-2-3-7-20-23-17-15-16(8-9-18(17)27-20)21(26)25-13-11-24(12-14-25)19-6-4-5-10-22-19/h4-6,8-10,15H,2-3,7,11-14H2,1H3
• InChIKey: MUTQRYYJGUUVNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-butyl-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-butyl-5-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5785837
• LogD (pH = 7.4): 3.4036849
• Log P: 3.4456205
• Molar Refractivity: 104.5697 cm^3
• Polarizability: 40.419106 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.42
• LOG S: -5.14
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3