N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-2-(4-propanoylphenoxy)acetamide

• ChemBase ID: 491169
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: C(=O)(N(Cc1occc1)CC#CC)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CC#CCN(C(=O)COc1ccc(cc1)C(=O)CC)Cc1ccco1
• InChI: InChI=1S/C20H21NO4/c1-3-5-12-21(14-18-7-6-13-24-18)20(23)15-25-17-10-8-16(9-11-17)19(22)4-2/h6-11,13H,4,12,14-15H2,1-2H3
• InChIKey: IICKHYJJUPSMKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-2-(4-propanoylphenoxy)acetamide
• IUPAC Traditional name: N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-2-(4-propanoylphenoxy)acetamide
• Synonyms: N-but-2-yn-1-yl-N-(2-furylmethyl)-2-(4-propionylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.274786
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0413837
• LogD (pH = 7.4): 3.0413837
• Log P: 3.0413837
• Molar Refractivity: 95.3356 cm^3
• Polarizability: 36.04484 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.53
• LOG S: -4.69
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 9