N-[(4-hydroxyphenyl)methyl]-3,5-dimethyladamantane-1-carboxamide

• ChemBase ID: 317931
• Molecular Formular: C20H27NO2
• Molecular Mass: 313.43388
• Monoisotopic Mass: 313.20417911
• SMILES: C12(C(=O)NCc3ccc(cc3)O)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: Oc1ccc(cc1)CNC(=O)C12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C20H27NO2/c1-18-7-15-8-19(2,11-18)13-20(9-15,12-18)17(23)21-10-14-3-5-16(22)6-4-14/h3-6,15,22H,7-13H2,1-2H3,(H,21,23)
• InChIKey: ADUDRTZOORYSKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxyphenyl)methyl]-3,5-dimethyladamantane-1-carboxamide
• IUPAC Traditional name: N-[(4-hydroxyphenyl)methyl]-3,5-dimethyladamantane-1-carboxamide
• Synonyms: N-(4-hydroxybenzyl)-3,5-dimethyladamantane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.489079
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8174613
• LogD (pH = 7.4): 3.814009
• Log P: 3.8175118
• Molar Refractivity: 90.6509 cm^3
• Polarizability: 35.733902 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.98
• LOG S: -4.3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3