N-[(1-phenylcyclohexyl)methyl]-1,4-dioxane-2-carboxamide

• ChemBase ID: 853456
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: C(=O)(C1OCCOC1)NCC1(c2ccccc2)CCCCC1
• Canonical SMILES: O=C(C1COCCO1)NCC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C18H25NO3/c20-17(16-13-21-11-12-22-16)19-14-18(9-5-2-6-10-18)15-7-3-1-4-8-15/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,19,20)
• InChIKey: YQQSLMZFYLYHPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-phenylcyclohexyl)methyl]-1,4-dioxane-2-carboxamide
• IUPAC Traditional name: N-[(1-phenylcyclohexyl)methyl]-1,4-dioxane-2-carboxamide
• Synonyms: N-[(1-phenylcyclohexyl)methyl]-1,4-dioxane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.27261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6388102
• LogD (pH = 7.4): 2.6388102
• Log P: 2.6388102
• Molar Refractivity: 84.8739 cm^3
• Polarizability: 33.559868 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.82
• LOG S: -3.82
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4