N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase ID: 327935
• Molecular Formular: C20H30N2O2S
• Molecular Mass: 362.5294
• Monoisotopic Mass: 362.20279921
• SMILES: n1c(CC(=O)NCCOC23CC4(CC(C2)(CC(C3)C4)C)C)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCOC12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C20H30N2O2S/c1-14-22-16(10-25-14)6-17(23)21-4-5-24-20-9-15-7-18(2,12-20)11-19(3,8-15)13-20/h10,15H,4-9,11-13H2,1-3H3,(H,21,23)
• InChIKey: ZZXZSGGZIWANDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC Traditional name: N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• Synonyms: N-{2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.439696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8386028
• LogD (pH = 7.4): 2.8399434
• Log P: 2.8399606
• Molar Refractivity: 98.9721 cm^3
• Polarizability: 39.05053 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.42
• LOG S: -4.76
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6