N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 847782
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: c1(C(=O)N([C@H]2[C@H](O)CCCC2)Cc2ccccc2)noc(c1)C(C)C
• Canonical SMILES: O[C@@H]1CCCC[C@H]1N(C(=O)c1noc(c1)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C20H26N2O3/c1-14(2)19-12-16(21-25-19)20(24)22(13-15-8-4-3-5-9-15)17-10-6-7-11-18(17)23/h3-5,8-9,12,14,17-18,23H,6-7,10-11,13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: ZDCJIBZJVCPGAL-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]-5-isopropyl-1,2-oxazole-3-carboxamide
• Synonyms: N-benzyl-N-[(1R*,2R*)-2-hydroxycyclohexyl]-5-isopropyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.577162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5575306
• LogD (pH = 7.4): 3.5575306
• Log P: 3.5575306
• Molar Refractivity: 97.1334 cm^3
• Polarizability: 36.97826 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -3.36
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 5