3-chloro-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-methoxy-N-methylbenzamide

• ChemBase ID: 664810
• Molecular Formular: C16H19ClN2O2S
• Molecular Mass: 338.85226
• Monoisotopic Mass: 338.08557654
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1cc(c(cc1)OC)Cl)C)C
• Canonical SMILES: COc1ccc(cc1Cl)C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C16H19ClN2O2S/c1-9(15-10(2)22-11(3)18-15)19(4)16(20)12-6-7-14(21-5)13(17)8-12/h6-9H,1-5H3
• InChIKey: RDZJPKILAZHHNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-methoxy-N-methylbenzamide
• IUPAC Traditional name: 3-chloro-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-methoxy-N-methylbenzamide
• Synonyms: 3-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-methoxy-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.516756
• LogD (pH = 7.4): 3.5199978
• Log P: 3.5200393
• Molar Refractivity: 89.4875 cm^3
• Polarizability: 34.024273 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.17
• LOG S: -4.38
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4