3-ethoxy-4-(prop-2-en-1-yloxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

• ChemBase ID: 751704
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(ncn[nH]1)C(NC(=O)c1cc(c(cc1)OCC=C)OCC)C
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C16H20N4O3/c1-4-8-23-13-7-6-12(9-14(13)22-5-2)16(21)19-11(3)15-17-10-18-20-15/h4,6-7,9-11H,1,5,8H2,2-3H3,(H,19,21)(H,17,18,20)
• InChIKey: SSDWSFRIYHHLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-(prop-2-en-1-yloxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
• IUPAC Traditional name: 3-ethoxy-4-(prop-2-en-1-yloxy)-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]benzamide
• Synonyms: 4-(allyloxy)-3-ethoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Log P: 1.8043456
• Molar Refractivity: 88.1658 cm^3
• Polarizability: 32.708614 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 8.223396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8034862
• LogD (pH = 7.4): 1.7451718

供应商提供(Chembridge)

• Log P: 1.9
• LOG S: -3.13
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2