N'-[3-(cyclohexyloxy)-2-hydroxypropyl]-N-(2-fluoro-5-methylphenyl)butanediamide

• ChemBase ID: 472033
• Molecular Formular: C20H29FN2O4
• Molecular Mass: 380.4536632
• Monoisotopic Mass: 380.21113564
• SMILES: c1(NC(=O)CCC(=O)NCC(COC2CCCCC2)O)c(ccc(c1)C)F
• Canonical SMILES: OC(CNC(=O)CCC(=O)Nc1cc(C)ccc1F)COC1CCCCC1
• InChI: InChI=1S/C20H29FN2O4/c1-14-7-8-17(21)18(11-14)23-20(26)10-9-19(25)22-12-15(24)13-27-16-5-3-2-4-6-16/h7-8,11,15-16,24H,2-6,9-10,12-13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: YDKMQPLVRMBINH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[3-(cyclohexyloxy)-2-hydroxypropyl]-N-(2-fluoro-5-methylphenyl)butanediamide
• IUPAC Traditional name: N'-[3-(cyclohexyloxy)-2-hydroxypropyl]-N-(2-fluoro-5-methylphenyl)succinamide
• Synonyms: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-N'-(2-fluoro-5-methylphenyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.955109
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2306356
• LogD (pH = 7.4): 2.2306242
• Log P: 2.230636
• Molar Refractivity: 101.811 cm^3
• Polarizability: 38.74225 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.29
• LOG S: -3.93
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 9