N-[4-chloro-3-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]carbamoyl}amino)phenyl]-2-methoxyacetamide

• ChemBase ID: 656667
• Molecular Formular: C16H21ClN6O3
• Molecular Mass: 380.82934
• Monoisotopic Mass: 380.13636624
• SMILES: c1(ncnn1CC)C(NC(=O)Nc1cc(NC(=O)COC)ccc1Cl)C
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)NC(c1ncnn1CC)C)Cl
• InChI: InChI=1S/C16H21ClN6O3/c1-4-23-15(18-9-19-23)10(2)20-16(25)22-13-7-11(5-6-12(13)17)21-14(24)8-26-3/h5-7,9-10H,4,8H2,1-3H3,(H,21,24)(H2,20,22,25)
• InChIKey: SQODOSGNNWKKCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-chloro-3-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• IUPAC Traditional name: N-[4-chloro-3-({[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• Synonyms: N-{4-chloro-3-[({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}carbonyl)amino]phenyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.933425
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2332332
• LogD (pH = 7.4): 1.2332598
• Log P: 1.2332724
• Molar Refractivity: 111.8752 cm^3
• Polarizability: 36.727253 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.44
• LOG S: -3.21
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 7