2-butyl-N-(6-hydroxy-6-methylheptan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 821102
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)NC(CCCC(O)(C)C)C)c2
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)NC(CCCC(O)(C)C)C
• InChI: InChI=1S/C20H30N2O3/c1-5-6-9-18-22-16-13-15(10-11-17(16)25-18)19(23)21-14(2)8-7-12-20(3,4)24/h10-11,13-14,24H,5-9,12H2,1-4H3,(H,21,23)
• InChIKey: PWRLXYPNYIYRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-(6-hydroxy-6-methylheptan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-butyl-N-(6-hydroxy-6-methylheptan-2-yl)-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-butyl-N-(5-hydroxy-1,5-dimethylhexyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.600678
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5524337
• LogD (pH = 7.4): 3.5524354
• Log P: 3.5524354
• Molar Refractivity: 98.8469 cm^3
• Polarizability: 39.298103 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.69
• LOG S: -5.57
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 7