3-ethoxy-N-[(2S)-oxolan-2-ylmethyl]-4-(prop-2-en-1-yloxy)benzamide

• ChemBase ID: 711730
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: C(=O)(c1cc(c(cc1)OCC=C)OCC)NC[C@H]1OCCC1
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)NC[C@@H]1CCCO1
• InChI: InChI=1S/C17H23NO4/c1-3-9-22-15-8-7-13(11-16(15)20-4-2)17(19)18-12-14-6-5-10-21-14/h3,7-8,11,14H,1,4-6,9-10,12H2,2H3,(H,18,19)/t14-/m0/s1
• InChIKey: HDSXZRBVQASOHA-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-N-[(2S)-oxolan-2-ylmethyl]-4-(prop-2-en-1-yloxy)benzamide
• IUPAC Traditional name: 3-ethoxy-N-[(2S)-oxolan-2-ylmethyl]-4-(prop-2-en-1-yloxy)benzamide
• Synonyms: 4-(allyloxy)-3-ethoxy-N-[(2S)-tetrahydrofuran-2-ylmethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.664326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2388663
• LogD (pH = 7.4): 2.2388663
• Log P: 2.2388666
• Molar Refractivity: 85.1255 cm^3
• Polarizability: 32.6596 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -3.72
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 8