2-cyclohexyl-N-[(1r,4r)-4-hydroxycyclohexyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 413479
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: n1c(oc2c1ccc(C(=O)N[C@@H]1CC[C@H](CC1)O)c2)C1CCCCC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1ccc2c(c1)oc(n2)C1CCCCC1
• InChI: InChI=1S/C20H26N2O3/c23-16-9-7-15(8-10-16)21-19(24)14-6-11-17-18(12-14)25-20(22-17)13-4-2-1-3-5-13/h6,11-13,15-16,23H,1-5,7-10H2,(H,21,24)/t15-,16-
• InChIKey: NKRMTARLOLEVCI-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-N-[(1r,4r)-4-hydroxycyclohexyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclohexyl-N-[(1r,4r)-4-hydroxycyclohexyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclohexyl-N-(trans-4-hydroxycyclohexyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477123
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0432973
• LogD (pH = 7.4): 3.0433006
• Log P: 3.0433006
• Molar Refractivity: 95.0248 cm^3
• Polarizability: 37.839447 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.03
• LOG S: -5.34
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 3