N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methylacetamide

• ChemBase ID: 789946
• Molecular Formular: C17H20N2O2S2
• Molecular Mass: 348.4829
• Monoisotopic Mass: 348.09661989
• SMILES: n1c(scc1CC(=O)N(CC1Oc2c(C1)cccc2)C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C17H20N2O2S2/c1-3-22-17-18-13(11-23-17)9-16(20)19(2)10-14-8-12-6-4-5-7-15(12)21-14/h4-7,11,14H,3,8-10H2,1-2H3
• InChIKey: XLMHJBXGSQUNJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methylacetamide
• IUPAC Traditional name: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methylacetamide
• Synonyms: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.605232
• LogD (pH = 7.4): 3.605249
• Log P: 3.605249
• Molar Refractivity: 94.3796 cm^3
• Polarizability: 36.66706 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.31
• LOG S: -4.57
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6