2-(adamantan-1-yl)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]acetamide

• ChemBase ID: 357840
• Molecular Formular: C17H25N3OS
• Molecular Mass: 319.4649
• Monoisotopic Mass: 319.17183344
• SMILES: n1c(scc1CCNC(=O)CC12CC3CC(C1)CC(C2)C3)N
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCCc1csc(n1)N
• InChI: InChI=1S/C17H25N3OS/c18-16-20-14(10-22-16)1-2-19-15(21)9-17-6-11-3-12(7-17)5-13(4-11)8-17/h10-13H,1-9H2,(H2,18,20)(H,19,21)
• InChIKey: GWIGTGFOQRLKSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(adamantan-1-yl)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]acetamide
• Synonyms: 2-(1-adamantyl)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572946
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2271705
• LogD (pH = 7.4): 2.2854197
• Log P: 2.2862186
• Molar Refractivity: 87.8283 cm^3
• Polarizability: 34.050026 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.7
• LOG S: -3.84
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5