N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 405079
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NC(c1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)c1oc2c(c1C)ccc(c2)C)C
• InChI: InChI=1S/C18H22N4O3/c1-11-5-6-14-12(2)16(25-15(14)9-11)18(23)20-13(3)17-21-19-10-22(17)7-8-24-4/h5-6,9-10,13H,7-8H2,1-4H3,(H,20,23)
• InChIKey: KSZYWBWUNWSNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-3,6-dimethyl-1-benzofuran-2-carboxamide
• Synonyms: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-3,6-dimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.007363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6176046
• LogD (pH = 7.4): 1.6177108
• Log P: 1.6177121
• Molar Refractivity: 96.3788 cm^3
• Polarizability: 36.426674 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: 2.3
• LOG S: -3.66
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 6