N-[(2,3-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)formamido]propanamide

• ChemBase ID: 733248
• Molecular Formular: C19H21FN2O4
• Molecular Mass: 360.3794432
• Monoisotopic Mass: 360.14853538
• SMILES: c1(C(=O)NCCC(=O)NCc2c(c(OC)ccc2)OC)c(F)cccc1
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H21FN2O4/c1-25-16-9-5-6-13(18(16)26-2)12-22-17(23)10-11-21-19(24)14-7-3-4-8-15(14)20/h3-9H,10-12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: TXDJGPJLOQMACQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)formamido]propanamide
• IUPAC Traditional name: N-[(2,3-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)formamido]propanamide
• Synonyms: N-{3-[(2,3-dimethoxybenzyl)amino]-3-oxopropyl}-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.233624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7311242
• LogD (pH = 7.4): 1.7311237
• Log P: 1.7311242
• Molar Refractivity: 95.2914 cm^3
• Polarizability: 36.07931 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -3.33
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8