N'-(2-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)propanediamide

• ChemBase ID: 408921
• Molecular Formular: C22H27FN2O4
• Molecular Mass: 402.4591832
• Monoisotopic Mass: 402.19548557
• SMILES: C(=O)(N(Cc1c(F)cccc1)C(COC)C)CC(=O)Nc1c(OCC)cccc1
• Canonical SMILES: COCC(N(C(=O)CC(=O)Nc1ccccc1OCC)Cc1ccccc1F)C
• InChI: InChI=1S/C22H27FN2O4/c1-4-29-20-12-8-7-11-19(20)24-21(26)13-22(27)25(16(2)15-28-3)14-17-9-5-6-10-18(17)23/h5-12,16H,4,13-15H2,1-3H3,(H,24,26)
• InChIKey: IMNWXNZGEJJOHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)propanediamide
• IUPAC Traditional name: N'-(2-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)propanediamide
• Synonyms: N'-(2-ethoxyphenyl)-N-(2-fluorobenzyl)-N-(2-methoxy-1-methylethyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.15661
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1795053
• LogD (pH = 7.4): 3.1794982
• Log P: 3.1795053
• Molar Refractivity: 110.3838 cm^3
• Polarizability: 41.792408 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.18
• LOG S: -4.85
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 10