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

• ChemBase ID: 507976
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: c1(nc2c(o1)cc(C(=O)NC(CCCC(O)(C)C)C)cc2)C1CC1
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)oc(n2)C1CC1)CCCC(O)(C)C
• InChI: InChI=1S/C19H26N2O3/c1-12(5-4-10-19(2,3)23)20-17(22)14-8-9-15-16(11-14)24-18(21-15)13-6-7-13/h8-9,11-13,23H,4-7,10H2,1-3H3,(H,20,22)
• InChIKey: UDMGEVHQZVMEMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5599
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7425551
• LogD (pH = 7.4): 2.7425585
• Log P: 2.7425585
• Molar Refractivity: 92.4172 cm^3
• Polarizability: 36.7262 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: 2.55
• LOG S: -5.22
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 7