N-(5-hydroxyadamantan-2-yl)-3-(thiophen-3-yl)propanamide

• ChemBase ID: 466494
• Molecular Formular: C17H23NO2S
• Molecular Mass: 305.43502
• Monoisotopic Mass: 305.14494998
• SMILES: C1(C2CC3(CC1CC(C2)C3)O)NC(=O)CCc1cscc1
• Canonical SMILES: O=C(NC1C2CC3CC1CC(C2)(C3)O)CCc1cscc1
• InChI: InChI=1S/C17H23NO2S/c19-15(2-1-11-3-4-21-10-11)18-16-13-5-12-6-14(16)9-17(20,7-12)8-13/h3-4,10,12-14,16,20H,1-2,5-9H2,(H,18,19)
• InChIKey: OGGSQFXSZZKXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-hydroxyadamantan-2-yl)-3-(thiophen-3-yl)propanamide
• IUPAC Traditional name: N-(5-hydroxyadamantan-2-yl)-3-(thiophen-3-yl)propanamide
• Synonyms: N-(5-hydroxy-2-adamantyl)-3-(3-thienyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696397
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1133332
• LogD (pH = 7.4): 2.1133335
• Log P: 2.1133335
• Molar Refractivity: 82.9236 cm^3
• Polarizability: 32.569115 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.24
• LOG S: -4.1
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4