N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase ID: 655176
• Molecular Formular: C14H15N3O2S
• Molecular Mass: 289.3528
• Monoisotopic Mass: 289.08849774
• SMILES: c1(C(=O)N(Cc2c(nns2)C)C)c2OCCc2ccc1
• Canonical SMILES: CN(C(=O)c1cccc2c1OCC2)Cc1snnc1C
• InChI: InChI=1S/C14H15N3O2S/c1-9-12(20-16-15-9)8-17(2)14(18)11-5-3-4-10-6-7-19-13(10)11/h3-5H,6-8H2,1-2H3
• InChIKey: YSXFXUKERKLSHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC Traditional name: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
• Synonyms: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7304748
• LogD (pH = 7.4): 1.7304758
• Log P: 1.7304758
• Molar Refractivity: 77.9888 cm^3
• Polarizability: 28.731684 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.52
• LOG S: -2.61
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3