3,5-dichloro-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-4-methylbenzamide

• ChemBase ID: 792207
• Molecular Formular: C14H15Cl2N3OS
• Molecular Mass: 344.2594
• Monoisotopic Mass: 343.03128848
• SMILES: c1(nc(cs1)CNC(=O)c1cc(c(c(c1)Cl)C)Cl)N(C)C
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C14H15Cl2N3OS/c1-8-11(15)4-9(5-12(8)16)13(20)17-6-10-7-21-14(18-10)19(2)3/h4-5,7H,6H2,1-3H3,(H,17,20)
• InChIKey: RHYXNVGTVDARIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-4-methylbenzamide
• IUPAC Traditional name: 3,5-dichloro-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-4-methylbenzamide
• Synonyms: 3,5-dichloro-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.244416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0256906
• LogD (pH = 7.4): 4.026099
• Log P: 4.0261045
• Molar Refractivity: 87.8846 cm^3
• Polarizability: 32.79082 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.43
• LOG S: -4.64
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4