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

• ChemBase ID: 830369
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)c1oc2c(c1)cccc2C)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cc2c(o1)c(C)ccc2)C
• InChI: InChI=1S/C18H22N4O3/c1-12-6-4-7-14-10-15(25-16(12)14)18(23)20-13(2)17-21-19-11-22(17)8-5-9-24-3/h4,6-7,10-11,13H,5,8-9H2,1-3H3,(H,20,23)
• InChIKey: GEUFPEBJGYTPLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.617902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1641392
• LogD (pH = 7.4): 1.1642491
• Log P: 1.1642505
• Molar Refractivity: 96.203 cm^3
• Polarizability: 36.505558 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -3.46
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7