N-(3-methoxyphenyl)-3-[2-(2,2,3,3-tetrafluoropropoxy)acetamido]benzamide

• ChemBase ID: 591630
• Molecular Formular: C19H18F4N2O4
• Molecular Mass: 414.3508328
• Monoisotopic Mass: 414.12026995
• SMILES: C(C(F)F)(F)(F)COCC(=O)Nc1cc(C(=O)Nc2cc(OC)ccc2)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1cccc(c1)NC(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C19H18F4N2O4/c1-28-15-7-3-6-14(9-15)25-17(27)12-4-2-5-13(8-12)24-16(26)10-29-11-19(22,23)18(20)21/h2-9,18H,10-11H2,1H3,(H,24,26)(H,25,27)
• InChIKey: QFCSVOZFWDZYJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-3-[2-(2,2,3,3-tetrafluoropropoxy)acetamido]benzamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-3-[2-(2,2,3,3-tetrafluoropropoxy)acetamido]benzamide
• Synonyms: N-(3-methoxyphenyl)-3-{[(2,2,3,3-tetrafluoropropoxy)acetyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.632212
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1380267
• LogD (pH = 7.4): 3.1380243
• Log P: 3.1380267
• Molar Refractivity: 98.5995 cm^3
• Polarizability: 35.731495 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.78
• LOG S: -4.6
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8