6-methoxy-N,3-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 521274
• Molecular Formular: C16H17N3O3S
• Molecular Mass: 331.38948
• Monoisotopic Mass: 331.09906242
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C16H17N3O3S/c1-9-12-6-5-11(21-4)7-13(12)22-15(9)16(20)19(3)8-14-10(2)17-18-23-14/h5-7H,8H2,1-4H3
• InChIKey: DEVHDWVVPVHGBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N,3-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 6-methoxy-N,3-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-benzofuran-2-carboxamide
• Synonyms: 6-methoxy-N,3-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2831323
• LogD (pH = 7.4): 2.2831333
• Log P: 2.2831333
• Molar Refractivity: 88.439 cm^3
• Polarizability: 33.817265 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.13
• LOG S: -3.44
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4