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

• ChemBase ID: 721782
• Molecular Formular: C15H18ClN5O3S
• Molecular Mass: 383.85312
• Monoisotopic Mass: 383.08188814
• SMILES: n1nc(sc1CCNC(=O)Nc1cc(NC(=O)COC)ccc1Cl)C
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)NCCc1nnc(s1)C)Cl
• InChI: InChI=1S/C15H18ClN5O3S/c1-9-20-21-14(25-9)5-6-17-15(23)19-12-7-10(3-4-11(12)16)18-13(22)8-24-2/h3-4,7H,5-6,8H2,1-2H3,(H,18,22)(H2,17,19,23)
• InChIKey: OSOWJJPORPUDSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.975403
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7014802
• LogD (pH = 7.4): 0.70147234
• Log P: 0.7014833
• Molar Refractivity: 99.0265 cm^3
• Polarizability: 35.92578 Å^3
• Polar Surface Area: 105.24 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: 1.37
• LOG S: -3.17
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 7