N'-(2-ethoxyphenyl)-N-methyl-N-(quinolin-4-ylmethyl)propanediamide

• ChemBase ID: 571591
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: C(=O)(CC(=O)Nc1c(OCC)cccc1)N(Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N(Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C22H23N3O3/c1-3-28-20-11-7-6-10-19(20)24-21(26)14-22(27)25(2)15-16-12-13-23-18-9-5-4-8-17(16)18/h4-13H,3,14-15H2,1-2H3,(H,24,26)
• InChIKey: UNFVYSJUMCBIIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-ethoxyphenyl)-N-methyl-N-(quinolin-4-ylmethyl)propanediamide
• IUPAC Traditional name: N'-(2-ethoxyphenyl)-N-methyl-N-(quinolin-4-ylmethyl)propanediamide
• Synonyms: N'-(2-ethoxyphenyl)-N-methyl-N-(quinolin-4-ylmethyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.159404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7932556
• LogD (pH = 7.4): 2.8244374
• Log P: 2.8248587
• Molar Refractivity: 108.6264 cm^3
• Polarizability: 42.511772 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.87
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7