3-[3-({[1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoyl}amino)phenyl]-N-methylpropanamide

• ChemBase ID: 704751
• Molecular Formular: C20H24FN3O3
• Molecular Mass: 373.4212632
• Monoisotopic Mass: 373.18016986
• SMILES: C(=O)(NC(c1cc(c(cc1)OC)F)C)Nc1cc(CCC(=O)NC)ccc1
• Canonical SMILES: CNC(=O)CCc1cccc(c1)NC(=O)NC(c1ccc(c(c1)F)OC)C
• InChI: InChI=1S/C20H24FN3O3/c1-13(15-8-9-18(27-3)17(21)12-15)23-20(26)24-16-6-4-5-14(11-16)7-10-19(25)22-2/h4-6,8-9,11-13H,7,10H2,1-3H3,(H,22,25)(H2,23,24,26)
• InChIKey: HTFOQTFSRBDIET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoyl}amino)phenyl]-N-methylpropanamide
• IUPAC Traditional name: 3-[3-({[1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoyl}amino)phenyl]-N-methylpropanamide
• Synonyms: 3-{3-[({[1-(3-fluoro-4-methoxyphenyl)ethyl]amino}carbonyl)amino]phenyl}-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.47308
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7262158
• LogD (pH = 7.4): 2.7262156
• Log P: 2.7262158
• Molar Refractivity: 102.8329 cm^3
• Polarizability: 38.548798 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.0
• LOG S: -3.63
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7