N-(2-methoxyethyl)-4-oxo-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase ID: 519863
• Molecular Formular: C17H19NO4S
• Molecular Mass: 333.40206
• Monoisotopic Mass: 333.10347909
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1coc2c1C(=O)CCC2)Cc1cccs1
• InChI: InChI=1S/C17H19NO4S/c1-21-8-7-18(10-12-4-3-9-23-12)17(20)13-11-22-15-6-2-5-14(19)16(13)15/h3-4,9,11H,2,5-8,10H2,1H3
• InChIKey: CYVHMLYRFJGZMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-4-oxo-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-4-oxo-N-(thiophen-2-ylmethyl)-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• Synonyms: N-(2-methoxyethyl)-4-oxo-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -3.37

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.038186
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0738351
• LogD (pH = 7.4): 2.0738351
• Log P: 2.0738354
• Molar Refractivity: 88.2894 cm^3
• Polarizability: 33.098175 Å^3
• Polar Surface Area: 59.75 Å^2