N-benzyl-2-[(dimethylamino)methyl]-N-(3-hydroxy-2-methylpropyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 678001
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(C(=O)c1csc(n1)CN(C)C)Cc1ccccc1)C
• InChI: InChI=1S/C18H25N3O2S/c1-14(12-22)9-21(10-15-7-5-4-6-8-15)18(23)16-13-24-17(19-16)11-20(2)3/h4-8,13-14,22H,9-12H2,1-3H3
• InChIKey: DQGGTJPQFCILNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-[(dimethylamino)methyl]-N-(3-hydroxy-2-methylpropyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-benzyl-2-[(dimethylamino)methyl]-N-(3-hydroxy-2-methylpropyl)-1,3-thiazole-4-carboxamide
• Synonyms: N-benzyl-2-[(dimethylamino)methyl]-N-(3-hydroxy-2-methylpropyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4394245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1258751
• LogD (pH = 7.4): 1.8775424
• Log P: 1.904099
• Molar Refractivity: 97.8226 cm^3
• Polarizability: 37.424362 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -3.1
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 8