(2E)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-phenyl-N-propylprop-2-enamide

• ChemBase ID: 574314
• Molecular Formular: C18H25NO2
• Molecular Mass: 287.3966
• Monoisotopic Mass: 287.18852905
• SMILES: N(C(=O)/C=C/c1ccccc1)([C@H]1[C@H](O)CCCC1)CCC
• Canonical SMILES: CCCN([C@@H]1CCCC[C@H]1O)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C18H25NO2/c1-2-14-19(16-10-6-7-11-17(16)20)18(21)13-12-15-8-4-3-5-9-15/h3-5,8-9,12-13,16-17,20H,2,6-7,10-11,14H2,1H3/b13-12+/t16-,17-/m1/s1
• InChIKey: PUGMEWZSEKJYCF-JGJWRRPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-phenyl-N-propylprop-2-enamide
• IUPAC Traditional name: (2E)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-phenyl-N-propylprop-2-enamide
• Synonyms: (2E)-N-[(1R*,2R*)-2-hydroxycyclohexyl]-3-phenyl-N-propylacrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.577947
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3801918
• LogD (pH = 7.4): 3.380193
• Log P: 3.380193
• Molar Refractivity: 86.3238 cm^3
• Polarizability: 33.364597 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.09
• LOG S: -3.94
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5