3-ethyl-5-hydroxy-N-{3-[methyl(phenyl)amino]propyl}adamantane-1-carboxamide

• ChemBase ID: 532201
• Molecular Formular: C23H34N2O2
• Molecular Mass: 370.52826
• Monoisotopic Mass: 370.26202834
• SMILES: C12(C(=O)NCCCN(c3ccccc3)C)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C23H34N2O2/c1-3-21-12-18-13-22(15-21,17-23(27,14-18)16-21)20(26)24-10-7-11-25(2)19-8-5-4-6-9-19/h4-6,8-9,18,27H,3,7,10-17H2,1-2H3,(H,24,26)
• InChIKey: APIZZLGMESRMNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-hydroxy-N-{3-[methyl(phenyl)amino]propyl}adamantane-1-carboxamide
• IUPAC Traditional name: 3-ethyl-5-hydroxy-N-{3-[methyl(phenyl)amino]propyl}adamantane-1-carboxamide
• Synonyms: 3-ethyl-5-hydroxy-N-{3-[methyl(phenyl)amino]propyl}adamantane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.697744
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9274774
• LogD (pH = 7.4): 3.190994
• Log P: 3.1956427
• Molar Refractivity: 109.2484 cm^3
• Polarizability: 42.419098 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.53
• LOG S: -4.92
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7