N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 434049
• Molecular Formular: C21H25FN2O3S
• Molecular Mass: 404.4982032
• Monoisotopic Mass: 404.15699189
• SMILES: C(=O)(NC(C(=O)NCC1(c2cc(F)ccc2)CCOCC1)(C)C)c1sccc1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C21H25FN2O3S/c1-20(2,24-18(25)17-7-4-12-28-17)19(26)23-14-21(8-10-27-11-9-21)15-5-3-6-16(22)13-15/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: WLHZMNVQFXZHKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC Traditional name: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-methyl-2-(thiophen-2-ylformamido)propanamide
• Synonyms: N-[2-({[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}amino)-1,1-dimethyl-2-oxoethyl]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.087993
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.932984
• LogD (pH = 7.4): 2.9329839
• Log P: 2.932984
• Molar Refractivity: 106.9367 cm^3
• Polarizability: 40.72791 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.41
• LOG S: -4.21
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6