(2,1,3-benzoxadiazol-5-ylmethyl)(methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase ID: 760126
• Molecular Formular: C17H15N5O2
• Molecular Mass: 321.3333
• Monoisotopic Mass: 321.12257475
• SMILES: c12c(non1)ccc(c2)CN(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(Cc1onc(c1)c1ccncc1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C17H15N5O2/c1-22(10-12-2-3-15-17(8-12)21-24-20-15)11-14-9-16(19-23-14)13-4-6-18-7-5-13/h2-9H,10-11H2,1H3
• InChIKey: QMDMRWOQKKNZIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• Synonyms: (2,1,3-benzoxadiazol-5-ylmethyl)methyl{[3-(4-pyridinyl)-5-isoxazolyl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.039393656
• LogD (pH = 7.4): 1.6524818
• Log P: 2.0890882
• Molar Refractivity: 89.2169 cm^3
• Polarizability: 35.65219 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.4
• LOG S: -1.73
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 5