2-(2-{[(2-methoxyethyl)(pyridin-4-ylmethyl)carbamoyl]amino}phenyl)-N,N-dimethylacetamide

• ChemBase ID: 748410
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(Nc1c(CC(=O)N(C)C)cccc1)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccccc1CC(=O)N(C)C)Cc1ccncc1
• InChI: InChI=1S/C20H26N4O3/c1-23(2)19(25)14-17-6-4-5-7-18(17)22-20(26)24(12-13-27-3)15-16-8-10-21-11-9-16/h4-11H,12-15H2,1-3H3,(H,22,26)
• InChIKey: DAWJSSOEFQXDKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(2-methoxyethyl)(pyridin-4-ylmethyl)carbamoyl]amino}phenyl)-N,N-dimethylacetamide
• IUPAC Traditional name: 2-(2-{[(2-methoxyethyl)(pyridin-4-ylmethyl)carbamoyl]amino}phenyl)-N,N-dimethylacetamide
• Synonyms: 2-[2-({[(2-methoxyethyl)(pyridin-4-ylmethyl)amino]carbonyl}amino)phenyl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9964485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9531551
• LogD (pH = 7.4): 1.0611254
• Log P: 1.0627458
• Molar Refractivity: 105.8135 cm^3
• Polarizability: 39.82966 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.01
• LOG S: -1.92
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8