N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase ID: 727722
• Molecular Formular: C14H16N4O2S
• Molecular Mass: 304.36744
• Monoisotopic Mass: 304.09939677
• SMILES: n1c([nH]nc1C)SCCNC(=O)c1c2OCCc2ccc1
• Canonical SMILES: Cc1n[nH]c(n1)SCCNC(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C14H16N4O2S/c1-9-16-14(18-17-9)21-8-6-15-13(19)11-4-2-3-10-5-7-20-12(10)11/h2-4H,5-8H2,1H3,(H,15,19)(H,16,17,18)
• InChIKey: OITCTRYMOZVSSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC Traditional name: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• Synonyms: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-2,3-dihydro-1-benzofuran-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.3575735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8774943
• LogD (pH = 7.4): 1.8340131
• Log P: 1.8780944
• Molar Refractivity: 83.8162 cm^3
• Polarizability: 30.787668 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.33
• LOG S: -2.56
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5