N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 484889
• Molecular Formular: C17H21NO4S
• Molecular Mass: 335.41794
• Monoisotopic Mass: 335.11912916
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NCC1CS(=O)(=O)CC1
• Canonical SMILES: O=C(c1oc2c(c1C)ccc(c2C)C)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H21NO4S/c1-10-4-5-14-12(3)16(22-15(14)11(10)2)17(19)18-8-13-6-7-23(20,21)9-13/h4-5,13H,6-9H2,1-3H3,(H,18,19)
• InChIKey: WWBFLWFXPFOSFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2815895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5645831
• LogD (pH = 7.4): 1.5645831
• Log P: 1.5645831
• Molar Refractivity: 89.8235 cm^3
• Polarizability: 35.498558 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -4.81
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3