2-methyl-N-{2-[3-(3-methylbutoxy)phenyl]ethyl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 488977
• Molecular Formular: C18H24N2O2S
• Molecular Mass: 332.46036
• Monoisotopic Mass: 332.15584902
• SMILES: c1(nc(sc1)C)C(=O)NCCc1cc(OCCC(C)C)ccc1
• Canonical SMILES: CC(CCOc1cccc(c1)CCNC(=O)c1csc(n1)C)C
• InChI: InChI=1S/C18H24N2O2S/c1-13(2)8-10-22-16-6-4-5-15(11-16)7-9-19-18(21)17-12-23-14(3)20-17/h4-6,11-13H,7-10H2,1-3H3,(H,19,21)
• InChIKey: ZGNIBSFHHSSUPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{2-[3-(3-methylbutoxy)phenyl]ethyl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-{2-[3-(3-methylbutoxy)phenyl]ethyl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-methyl-N-{2-[3-(3-methylbutoxy)phenyl]ethyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.643946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6816483
• LogD (pH = 7.4): 3.681651
• Log P: 3.681651
• Molar Refractivity: 93.5632 cm^3
• Polarizability: 35.871647 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.61
• LOG S: -4.71
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 8