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

• ChemBase ID: 611736
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCCSc1nc(n[nH]1)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H18N4O3S/c1-9-12-5-4-11(22-3)8-13(12)23-14(9)15(21)17-6-7-24-16-18-10(2)19-20-16/h4-5,8H,6-7H2,1-3H3,(H,17,21)(H,18,19,20)
• InChIKey: OVSSXVREPCRJCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-methyl-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 6-methoxy-3-methyl-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-benzofuran-2-carboxamide
• Synonyms: 6-methoxy-3-methyl-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.3575735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4963076
• LogD (pH = 7.4): 2.4528263
• Log P: 2.4969075
• Molar Refractivity: 94.2664 cm^3
• Polarizability: 35.879784 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.62
• LOG S: -3.97
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6