N'-(2-fluoro-5-methylphenyl)-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]butanediamide

• ChemBase ID: 393024
• Molecular Formular: C19H25FN2O3
• Molecular Mass: 348.4118032
• Monoisotopic Mass: 348.18492089
• SMILES: c1(NC(=O)CCC(=O)NCC(O)(CC=C)CC=C)c(ccc(c1)C)F
• Canonical SMILES: C=CCC(CC=C)(CNC(=O)CCC(=O)Nc1cc(C)ccc1F)O
• InChI: InChI=1S/C19H25FN2O3/c1-4-10-19(25,11-5-2)13-21-17(23)8-9-18(24)22-16-12-14(3)6-7-15(16)20/h4-7,12,25H,1-2,8-11,13H2,3H3,(H,21,23)(H,22,24)
• InChIKey: NSFLJMAQWZASOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-fluoro-5-methylphenyl)-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]butanediamide
• IUPAC Traditional name: N'-(2-fluoro-5-methylphenyl)-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]succinamide
• Synonyms: N-(2-allyl-2-hydroxypent-4-en-1-yl)-N'-(2-fluoro-5-methylphenyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.956246
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4419312
• LogD (pH = 7.4): 2.44192
• Log P: 2.4419315
• Molar Refractivity: 97.4783 cm^3
• Polarizability: 36.4095 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: 2.31
• LOG S: -3.72
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 10