(2,1,3-benzoxadiazol-4-ylmethyl)[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]ethylamine

• ChemBase ID: 421753
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: n1c(noc1C1CCC1)CN(Cc1c2c(non2)ccc1)CC
• Canonical SMILES: CCN(Cc1cccc2c1non2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H19N5O2/c1-2-21(9-12-7-4-8-13-15(12)20-23-18-13)10-14-17-16(22-19-14)11-5-3-6-11/h4,7-8,11H,2-3,5-6,9-10H2,1H3
• InChIKey: LUCHJULAVFPGBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-4-ylmethyl)[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]ethylamine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-4-ylmethyl)[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]ethylamine
• Synonyms: (2,1,3-benzoxadiazol-4-ylmethyl)[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]ethylamine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.493342
• LogD (pH = 7.4): 3.1184003
• Log P: 3.1366065
• Molar Refractivity: 86.6064 cm^3
• Polarizability: 33.127853 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.78
• LOG S: -2.85
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 6