2-butyl-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 356248
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)NCC(CO)(C)C)c2
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)NCC(CO)(C)C
• InChI: InChI=1S/C17H24N2O3/c1-4-5-6-15-19-13-9-12(7-8-14(13)22-15)16(21)18-10-17(2,3)11-20/h7-9,20H,4-6,10-11H2,1-3H3,(H,18,21)
• InChIKey: MYCROZIKIDHVMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-butyl-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-butyl-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.395992
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4484508
• LogD (pH = 7.4): 2.4484525
• Log P: 2.4484525
• Molar Refractivity: 84.8848 cm^3
• Polarizability: 33.771927 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.11
• LOG S: -4.03
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 5