methyl 3-{[(3-fluorophenyl)formamido]methyl}-5-(pyridine-4-amido)benzoate

• ChemBase ID: 316065
• Molecular Formular: C22H18FN3O4
• Molecular Mass: 407.3944232
• Monoisotopic Mass: 407.12813429
• SMILES: C(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1cc(F)ccc1)c1ccncc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cccc(c2)F)cc(c1)NC(=O)c1ccncc1
• InChI: InChI=1S/C22H18FN3O4/c1-30-22(29)17-9-14(13-25-20(27)16-3-2-4-18(23)11-16)10-19(12-17)26-21(28)15-5-7-24-8-6-15/h2-12H,13H2,1H3,(H,25,27)(H,26,28)
• InChIKey: MRCFXWSFLRMANP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(3-fluorophenyl)formamido]methyl}-5-(pyridine-4-amido)benzoate
• IUPAC Traditional name: methyl 3-{[(3-fluorophenyl)formamido]methyl}-5-(pyridine-4-amido)benzoate
• Synonyms: methyl 3-{[(3-fluorobenzoyl)amino]methyl}-5-(isonicotinoylamino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.07696
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7921891
• LogD (pH = 7.4): 2.792415
• Log P: 2.7924266
• Molar Refractivity: 110.264 cm^3
• Polarizability: 40.43703 Å^3
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.03
• LOG S: -5.98
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 6