2-butyl-N-[(1-hydroxycyclohexyl)methyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 536164
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)NCC1(O)CCCCC1)c2
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C19H26N2O3/c1-2-3-7-17-21-15-12-14(8-9-16(15)24-17)18(22)20-13-19(23)10-5-4-6-11-19/h8-9,12,23H,2-7,10-11,13H2,1H3,(H,20,22)
• InChIKey: RHIWNASMQNSIOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-[(1-hydroxycyclohexyl)methyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-butyl-N-[(1-hydroxycyclohexyl)methyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-butyl-N-[(1-hydroxycyclohexyl)methyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.130945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1398554
• LogD (pH = 7.4): 3.1398568
• Log P: 3.1398568
• Molar Refractivity: 92.1639 cm^3
• Polarizability: 36.72655 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.01
• LOG S: -5.14
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4