N-ethyl-3-[(2-fluorophenyl)formamido]-N-(oxan-2-ylmethyl)propanamide

• ChemBase ID: 441813
• Molecular Formular: C18H25FN2O3
• Molecular Mass: 336.4011032
• Monoisotopic Mass: 336.18492089
• SMILES: c1(C(=O)NCCC(=O)N(CC2OCCCC2)CC)c(F)cccc1
• Canonical SMILES: CCN(C(=O)CCNC(=O)c1ccccc1F)CC1CCCCO1
• InChI: InChI=1S/C18H25FN2O3/c1-2-21(13-14-7-5-6-12-24-14)17(22)10-11-20-18(23)15-8-3-4-9-16(15)19/h3-4,8-9,14H,2,5-7,10-13H2,1H3,(H,20,23)
• InChIKey: WVAJCRSMPSZKFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-[(2-fluorophenyl)formamido]-N-(oxan-2-ylmethyl)propanamide
• IUPAC Traditional name: N-ethyl-3-[(2-fluorophenyl)formamido]-N-(oxan-2-ylmethyl)propanamide
• Synonyms: N-{3-[ethyl(tetrahydro-2H-pyran-2-ylmethyl)amino]-3-oxopropyl}-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.259924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7656353
• LogD (pH = 7.4): 1.7656348
• Log P: 1.7656354
• Molar Refractivity: 90.2534 cm^3
• Polarizability: 34.297413 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -3.8
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7