2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase ID: 358151
• Molecular Formular: C20H19N3O2S2
• Molecular Mass: 397.51376
• Monoisotopic Mass: 397.09186886
• SMILES: c12OC(Cc2cccc1c1cnccc1)CNC(=O)CSc1nc(cs1)C
• Canonical SMILES: O=C(CSc1scc(n1)C)NCC1Cc2c(O1)c(ccc2)c1cccnc1
• InChI: InChI=1S/C20H19N3O2S2/c1-13-11-26-20(23-13)27-12-18(24)22-10-16-8-14-4-2-6-17(19(14)25-16)15-5-3-7-21-9-15/h2-7,9,11,16H,8,10,12H2,1H3,(H,22,24)
• InChIKey: IBVGHBCMSKSYOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• Synonyms: 2-[(4-methyl-1,3-thiazol-2-yl)thio]-N-{[7-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.843587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7886808
• LogD (pH = 7.4): 2.8319294
• Log P: 2.832517
• Molar Refractivity: 107.5525 cm^3
• Polarizability: 42.94039 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -5.89
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6