N-[3-(3,4-dimethylphenoxy)propyl]-N,4-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide

• ChemBase ID: 342802
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: c1(c(nc(s1)NC)C)C(=O)N(CCCOc1cc(c(cc1)C)C)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N(CCCOc1ccc(c(c1)C)C)C)C
• InChI: InChI=1S/C18H25N3O2S/c1-12-7-8-15(11-13(12)2)23-10-6-9-21(5)17(22)16-14(3)20-18(19-4)24-16/h7-8,11H,6,9-10H2,1-5H3,(H,19,20)
• InChIKey: QJVWROXLZHQPCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,4-dimethylphenoxy)propyl]-N,4-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[3-(3,4-dimethylphenoxy)propyl]-N,4-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide
• Synonyms: N-[3-(3,4-dimethylphenoxy)propyl]-N,4-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.845311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0815299
• LogD (pH = 7.4): 3.0817184
• Log P: 3.0817208
• Molar Refractivity: 99.6809 cm^3
• Polarizability: 36.864555 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.94
• LOG S: -5.1
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7