N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide

• ChemBase ID: 370452
• Molecular Formular: C17H20N2O2S2
• Molecular Mass: 348.4829
• Monoisotopic Mass: 348.09661989
• SMILES: n1c(scc1CC(=O)NCC1Cc2c(OC1)cccc2)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H20N2O2S2/c1-2-22-17-19-14(11-23-17)8-16(20)18-9-12-7-13-5-3-4-6-15(13)21-10-12/h3-6,11-12H,2,7-10H2,1H3,(H,18,20)
• InChIKey: JACQSEIDCKSZAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[2-(ethylthio)-1,3-thiazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.957421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4263103
• LogD (pH = 7.4): 3.4263272
• Log P: 3.4263275
• Molar Refractivity: 94.4229 cm^3
• Polarizability: 36.667583 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -4.29
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6