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

• ChemBase ID: 328247
• Molecular Formular: C17H20N2O2S2
• Molecular Mass: 348.4829
• Monoisotopic Mass: 348.09661989
• SMILES: n1c(scc1CC(=O)NC[C@@H]1Oc2c(CC1)cccc2)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C17H20N2O2S2/c1-2-22-17-19-13(11-23-17)9-16(20)18-10-14-8-7-12-5-3-4-6-15(12)21-14/h3-6,11,14H,2,7-10H2,1H3,(H,18,20)/t14-/m1/s1
• InChIKey: WWWAANNDUQGOGA-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9078045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8261244
• LogD (pH = 7.4): 3.8261414
• Log P: 3.8261416
• Molar Refractivity: 94.0839 cm^3
• Polarizability: 36.593937 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: 3.33
• LOG S: -4.59
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6