N-[(2-fluorophenyl)methyl]-2-(3-hydroxyadamantan-1-yl)-N-(2-methoxyethyl)acetamide

• ChemBase ID: 313647
• Molecular Formular: C22H30FNO3
• Molecular Mass: 375.4769032
• Monoisotopic Mass: 375.22097205
• SMILES: C12(CC(=O)N(Cc3c(F)cccc3)CCOC)CC3(CC(C2)CC(C1)C3)O
• Canonical SMILES: COCCN(C(=O)CC12CC3CC(C1)CC(C2)(C3)O)Cc1ccccc1F
• InChI: InChI=1S/C22H30FNO3/c1-27-7-6-24(14-18-4-2-3-5-19(18)23)20(25)13-21-9-16-8-17(10-21)12-22(26,11-16)15-21/h2-5,16-17,26H,6-15H2,1H3
• InChIKey: OIXRAPXWSHKOEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-2-(3-hydroxyadamantan-1-yl)-N-(2-methoxyethyl)acetamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-2-(3-hydroxyadamantan-1-yl)-N-(2-methoxyethyl)acetamide
• Synonyms: N-(2-fluorobenzyl)-2-(3-hydroxy-1-adamantyl)-N-(2-methoxyethyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.457811
• LogD (pH = 7.4): 2.4578123
• Log P: 2.4578123
• Molar Refractivity: 102.1077 cm^3
• Polarizability: 39.795464 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -4.43
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7