2-(dimethylamino)-N-(2-hydroxyethyl)-2-(3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase ID: 549285
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N(Cc1nccs1)CCO
• Canonical SMILES: OCCN(C(=O)C(c1cccc(c1)C)N(C)C)Cc1nccs1
• InChI: InChI=1S/C17H23N3O2S/c1-13-5-4-6-14(11-13)16(19(2)3)17(22)20(8-9-21)12-15-18-7-10-23-15/h4-7,10-11,16,21H,8-9,12H2,1-3H3
• InChIKey: BNUOWDBPQXETAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-(2-hydroxyethyl)-2-(3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-(dimethylamino)-N-(2-hydroxyethyl)-2-(3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• Synonyms: 2-(dimethylamino)-N-(2-hydroxyethyl)-2-(3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36730966
• LogD (pH = 7.4): 1.2253155
• Log P: 1.5247434
• Molar Refractivity: 92.5277 cm^3
• Polarizability: 35.707897 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -3.11
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7