3-[(2-fluorophenyl)formamido]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)propanamide

• ChemBase ID: 861692
• Molecular Formular: C16H17FN2O2
• Molecular Mass: 288.3167832
• Monoisotopic Mass: 288.12740601
• SMILES: c1(C(=O)NCCC(=O)N(CC#C)CC=C)c(F)cccc1
• Canonical SMILES: C=CCN(C(=O)CCNC(=O)c1ccccc1F)CC#C
• InChI: InChI=1S/C16H17FN2O2/c1-3-11-19(12-4-2)15(20)9-10-18-16(21)13-7-5-6-8-14(13)17/h1,4-8H,2,9-12H2,(H,18,21)
• InChIKey: UCEVLPJVFOHTTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)propanamide
• Synonyms: N-{3-[allyl(prop-2-yn-1-yl)amino]-3-oxopropyl}-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.259924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5050025
• LogD (pH = 7.4): 1.505002
• Log P: 1.5050025
• Molar Refractivity: 79.392 cm^3
• Polarizability: 29.289944 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.97
• LOG S: -2.99
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8