N'-(2-fluoro-5-methylphenyl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)butanediamide

• ChemBase ID: 742592
• Molecular Formular: C17H19FN2O2
• Molecular Mass: 302.3433632
• Monoisotopic Mass: 302.14305608
• SMILES: c1(NC(=O)CCC(=O)N(CC#C)CC=C)c(ccc(c1)C)F
• Canonical SMILES: C=CCN(C(=O)CCC(=O)Nc1cc(C)ccc1F)CC#C
• InChI: InChI=1S/C17H19FN2O2/c1-4-10-20(11-5-2)17(22)9-8-16(21)19-15-12-13(3)6-7-14(15)18/h1,5-7,12H,2,8-11H2,3H3,(H,19,21)
• InChIKey: MQZOAQYUASICEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-fluoro-5-methylphenyl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)butanediamide
• IUPAC Traditional name: N'-(2-fluoro-5-methylphenyl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)succinamide
• Synonyms: N-allyl-N'-(2-fluoro-5-methylphenyl)-N-prop-2-yn-1-ylsuccinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.958689
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2916844
• LogD (pH = 7.4): 2.2916732
• Log P: 2.2916846
• Molar Refractivity: 85.4304 cm^3
• Polarizability: 31.248672 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: 2.56
• LOG S: -3.59
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8