2-cyclohexyl-N-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 374829
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: n1c(oc2c1ccc(C(=O)NCC1OCCCC1)c2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)NCC1CCCCO1
• InChI: InChI=1S/C20H26N2O3/c23-19(21-13-16-8-4-5-11-24-16)15-9-10-17-18(12-15)25-20(22-17)14-6-2-1-3-7-14/h9-10,12,14,16H,1-8,11,13H2,(H,21,23)
• InChIKey: SNNDHQDWPPDTBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-N-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclohexyl-N-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclohexyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.426539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4939032
• LogD (pH = 7.4): 3.4939063
• Log P: 3.4939065
• Molar Refractivity: 95.1968 cm^3
• Polarizability: 37.912045 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.15
• LOG S: -5.61
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4