N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide

• ChemBase ID: 538082
• Molecular Formular: C17H22N2O3S2
• Molecular Mass: 366.49818
• Monoisotopic Mass: 366.10718457
• SMILES: n1c(scc1CC(=O)NCCc1cc(c(cc1)OC)OC)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H22N2O3S2/c1-4-23-17-19-13(11-24-17)10-16(20)18-8-7-12-5-6-14(21-2)15(9-12)22-3/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,20)
• InChIKey: XFMGCYDFENGOHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(ethylthio)-1,3-thiazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.879816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3356426
• LogD (pH = 7.4): 3.3356593
• Log P: 3.3356595
• Molar Refractivity: 98.2449 cm^3
• Polarizability: 38.086884 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -3.98
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 9