N-methyl-4-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase ID: 735370
• Molecular Formular: C18H16N2O3S2
• Molecular Mass: 372.46124
• Monoisotopic Mass: 372.06023438
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1coc2c1C(=O)CCC2)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C18H16N2O3S2/c1-20(8-11-10-25-17(19-11)15-6-3-7-24-15)18(22)12-9-23-14-5-2-4-13(21)16(12)14/h3,6-7,9-10H,2,4-5,8H2,1H3
• InChIKey: ZMQLMUCQCPYJOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC Traditional name: N-methyl-4-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• Synonyms: N-methyl-4-oxo-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.038263
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7500863
• LogD (pH = 7.4): 2.750112
• Log P: 2.7501123
• Molar Refractivity: 107.0337 cm^3
• Polarizability: 36.78988 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.48
• LOG S: -4.03
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 4