N-(1,1-dioxo-1λ6-thian-4-yl)-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 767288
• Molecular Formular: C17H21NO5S
• Molecular Mass: 351.41734
• Monoisotopic Mass: 351.11404378
• SMILES: c1(C(=O)N(C2CCS(=O)(=O)CC2)C)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C17H21NO5S/c1-11-14-5-4-13(22-3)10-15(14)23-16(11)17(19)18(2)12-6-8-24(20,21)9-7-12/h4-5,10,12H,6-9H2,1-3H3
• InChIKey: JXZZHMSPEAMLJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thian-4-yl)-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thian-4-yl)-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide
• Synonyms: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5461562
• LogD (pH = 7.4): 0.5461562
• Log P: 0.5461562
• Molar Refractivity: 90.9828 cm^3
• Polarizability: 36.34671 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.05
• LOG S: -1.8
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3