2-methoxy-N-{2-methyl-3-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}carbamoyl)amino]phenyl}acetamide

• ChemBase ID: 681030
• Molecular Formular: C16H21N5O5
• Molecular Mass: 363.36844
• Monoisotopic Mass: 363.1542688
• SMILES: c1(nonc1C)OCCNC(=O)Nc1c(c(NC(=O)COC)ccc1)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)NCCOc1nonc1C
• InChI: InChI=1S/C16H21N5O5/c1-10-12(18-14(22)9-24-3)5-4-6-13(10)19-16(23)17-7-8-25-15-11(2)20-26-21-15/h4-6H,7-9H2,1-3H3,(H,18,22)(H2,17,19,23)
• InChIKey: OAKYCSURSVVQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{2-methyl-3-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}carbamoyl)amino]phenyl}acetamide
• IUPAC Traditional name: 2-methoxy-N-{2-methyl-3-[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}carbamoyl)amino]phenyl}acetamide
• Synonyms: 2-methoxy-N-(2-methyl-3-{[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)carbonyl]amino}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8139715
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6368195
• LogD (pH = 7.4): 0.63681793
• Log P: 0.63681954
• Molar Refractivity: 96.6798 cm^3
• Polarizability: 34.67796 Å^3
• Polar Surface Area: 127.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.21
• LOG S: -2.88
• Polar Surface Area: 127.61 Å^2
• Rotatable Bonds: 8