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

• ChemBase ID: 830287
• Molecular Formular: C15H19ClN6O3
• Molecular Mass: 366.80276
• Monoisotopic Mass: 366.12071618
• SMILES: n1nccn1CCCNC(=O)Nc1cc(NC(=O)COC)ccc1Cl
• Canonical SMILES: COCC(=O)Nc1cc(NC(=O)NCCCn2ccnn2)c(cc1)Cl
• InChI: InChI=1S/C15H19ClN6O3/c1-25-10-14(23)19-11-3-4-12(16)13(9-11)20-15(24)17-5-2-7-22-8-6-18-21-22/h3-4,6,8-9H,2,5,7,10H2,1H3,(H,19,23)(H2,17,20,24)
• InChIKey: PZSURHFLPLWVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.97671
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6773773
• LogD (pH = 7.4): 0.677374
• Log P: 0.67738503
• Molar Refractivity: 106.8304 cm^3
• Polarizability: 34.984562 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.17
• LOG S: -2.87
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 8