2-(adamantan-1-yl)-N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}acetamide

• ChemBase ID: 776513
• Molecular Formular: C19H28N2O2S
• Molecular Mass: 348.50282
• Monoisotopic Mass: 348.18714915
• SMILES: n1c(c(sc1COC)CNC(=O)CC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: COCc1sc(c(n1)C)CNC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H28N2O2S/c1-12-16(24-18(21-12)11-23-2)10-20-17(22)9-19-6-13-3-14(7-19)5-15(4-13)8-19/h13-15H,3-11H2,1-2H3,(H,20,22)
• InChIKey: LECWDLFSHJOCJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.29427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3251264
• LogD (pH = 7.4): 2.3251622
• Log P: 2.3251626
• Molar Refractivity: 94.7471 cm^3
• Polarizability: 37.21263 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: 2.8
• LOG S: -4.13
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6