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

• ChemBase ID: 370555
• Molecular Formular: C13H23N5O3
• Molecular Mass: 297.35342
• Monoisotopic Mass: 297.18008962
• SMILES: c1(nonc1C)OCCNC(=O)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NCCOc1nonc1C
• InChI: InChI=1S/C13H23N5O3/c1-11-13(16-21-15-11)20-9-4-14-12(19)10-18-6-3-5-17(2)7-8-18/h3-10H2,1-2H3,(H,14,19)
• InChIKey: IUCPMKAQIAYDKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789907
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.0385103
• LogD (pH = 7.4): -2.2993228
• Log P: -1.0493119
• Molar Refractivity: 79.5349 cm^3
• Polarizability: 29.908499 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.73
• LOG S: -1.99
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 6