3,6,7-trimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 577294
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1oc2c(c1C)ccc(c2C)C
• InChI: InChI=1S/C18H22N4O2/c1-5-8-22-10-20-21-15(22)9-19-18(23)17-13(4)14-7-6-11(2)12(3)16(14)24-17/h6-7,10H,5,8-9H2,1-4H3,(H,19,23)
• InChIKey: ZPNGULRWDPBEOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,7-trimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3,6,7-trimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-1-benzofuran-2-carboxamide
• Synonyms: 3,6,7-trimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4885566
• LogD (pH = 7.4): 2.4886737
• Log P: 2.488675
• Molar Refractivity: 95.1552 cm^3
• Polarizability: 35.64879 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.47
• LOG S: -4.54
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5