6-methoxy-3-methyl-N-[3-(4H-1,2,4-triazol-4-yl)propyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 470481
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCCCn1cnnc1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCCCn1cnnc1
• InChI: InChI=1S/C16H18N4O3/c1-11-13-5-4-12(22-2)8-14(13)23-15(11)16(21)17-6-3-7-20-9-18-19-10-20/h4-5,8-10H,3,6-7H2,1-2H3,(H,17,21)
• InChIKey: VTYJZSYMKHGMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-methyl-N-[3-(4H-1,2,4-triazol-4-yl)propyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 6-methoxy-3-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]-1-benzofuran-2-carboxamide
• Synonyms: 6-methoxy-3-methyl-N-[3-(4H-1,2,4-triazol-4-yl)propyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.115298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4885944
• LogD (pH = 7.4): 0.48886833
• Log P: 0.4888718
• Molar Refractivity: 87.2782 cm^3
• Polarizability: 32.892315 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -2.74
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 6