N-(3-{[ethyl(pyridin-4-ylmethyl)carbamoyl]amino}-2-methylphenyl)-2-methoxyacetamide

• ChemBase ID: 370107
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: C(=O)(Nc1c(c(NC(=O)COC)ccc1)C)N(Cc1ccncc1)CC
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)N(Cc1ccncc1)CC
• InChI: InChI=1S/C19H24N4O3/c1-4-23(12-15-8-10-20-11-9-15)19(25)22-17-7-5-6-16(14(17)2)21-18(24)13-26-3/h5-11H,4,12-13H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: TWUYLFZGEKUWRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[ethyl(pyridin-4-ylmethyl)carbamoyl]amino}-2-methylphenyl)-2-methoxyacetamide
• IUPAC Traditional name: N-(3-{[ethyl(pyridin-4-ylmethyl)carbamoyl]amino}-2-methylphenyl)-2-methoxyacetamide
• Synonyms: N-[3-({[ethyl(pyridin-4-ylmethyl)amino]carbonyl}amino)-2-methylphenyl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.770354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6557906
• LogD (pH = 7.4): 1.7637604
• Log P: 1.7653817
• Molar Refractivity: 102.953 cm^3
• Polarizability: 37.90668 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -1.76
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7