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

• ChemBase ID: 699694
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: c1(nnn[nH]1)C(NC(=O)c1cc(c(cc1)OCC=C)OCC)C
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C15H19N5O3/c1-4-8-23-12-7-6-11(9-13(12)22-5-2)15(21)16-10(3)14-17-19-20-18-14/h4,6-7,9-10H,1,5,8H2,2-3H3,(H,16,21)(H,17,18,19,20)
• InChIKey: RBVWDWMRWAMURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.046057
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.20277782
• LogD (pH = 7.4): -0.16167222
• Log P: 1.442471
• Molar Refractivity: 87.5649 cm^3
• Polarizability: 31.877823 Å^3
• Polar Surface Area: 102.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.07
• LOG S: -2.43
• Polar Surface Area: 102.02 Å^2
• Rotatable Bonds: 8