3-ethyl-5-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]adamantane-1-carboxamide

• ChemBase ID: 682032
• Molecular Formular: C21H29NO4
• Molecular Mass: 359.45926
• Monoisotopic Mass: 359.20965841
• SMILES: C12(C(=O)NCc3cc(c(cc3)O)OC)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: COc1cc(CNC(=O)C23CC4CC(C2)(O)CC(C3)(C4)CC)ccc1O
• InChI: InChI=1S/C21H29NO4/c1-3-19-7-15-8-20(11-19,13-21(25,9-15)12-19)18(24)22-10-14-4-5-16(23)17(6-14)26-2/h4-6,15,23,25H,3,7-13H2,1-2H3,(H,22,24)
• InChIKey: XJSNFVNPLYDXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]adamantane-1-carboxamide
• IUPAC Traditional name: 3-ethyl-5-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]adamantane-1-carboxamide
• Synonyms: 3-ethyl-5-hydroxy-N-(4-hydroxy-3-methoxybenzyl)adamantane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.928683
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4891353
• LogD (pH = 7.4): 2.4878795
• Log P: 2.4891548
• Molar Refractivity: 98.9221 cm^3
• Polarizability: 38.8794 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.53
• LOG S: -3.98
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5