N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(pyridin-4-yl)propanamide

• ChemBase ID: 677587
• Molecular Formular: C21H21FN2O2
• Molecular Mass: 352.4020432
• Monoisotopic Mass: 352.15870614
• SMILES: c1(occc1)C(c1ccc(cc1)F)CCNC(=O)CCc1ccncc1
• Canonical SMILES: O=C(CCc1ccncc1)NCCC(c1ccco1)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN2O2/c22-18-6-4-17(5-7-18)19(20-2-1-15-26-20)11-14-24-21(25)8-3-16-9-12-23-13-10-16/h1-2,4-7,9-10,12-13,15,19H,3,8,11,14H2,(H,24,25)
• InChIKey: NTEBUESXVVTGQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(pyridin-4-yl)propanamide
• Synonyms: N-[3-(4-fluorophenyl)-3-(2-furyl)propyl]-3-pyridin-4-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.607484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.141579
• LogD (pH = 7.4): 3.2564037
• Log P: 3.2581446
• Molar Refractivity: 97.8251 cm^3
• Polarizability: 37.389328 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -2.97
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 8