3-[(2-fluorophenyl)formamido]-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]propanamide

• ChemBase ID: 351298
• Molecular Formular: C19H25FN2O3
• Molecular Mass: 348.4118032
• Monoisotopic Mass: 348.18492089
• SMILES: c1(C(=O)NCCC(=O)NC(C(O)(CC=C)CC=C)C)c(F)cccc1
• Canonical SMILES: C=CCC(C(NC(=O)CCNC(=O)c1ccccc1F)C)(CC=C)O
• InChI: InChI=1S/C19H25FN2O3/c1-4-11-19(25,12-5-2)14(3)22-17(23)10-13-21-18(24)15-8-6-7-9-16(15)20/h4-9,14,25H,1-2,10-13H2,3H3,(H,21,24)(H,22,23)
• InChIKey: WHRGZUNKFJBBDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]propanamide
• Synonyms: N-{3-[(2-allyl-2-hydroxy-1-methylpent-4-en-1-yl)amino]-3-oxopropyl}-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.187186
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0718243
• LogD (pH = 7.4): 2.0718238
• Log P: 2.0718246
• Molar Refractivity: 95.8587 cm^3
• Polarizability: 36.284546 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.04
• LOG S: -3.48
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 10