{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine

• ChemBase ID: 641212
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: c1(cc(no1)CNC(Cn1ncnc1)C)c1occc1
• Canonical SMILES: CC(Cn1cncn1)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C13H15N5O2/c1-10(7-18-9-14-8-16-18)15-6-11-5-13(20-17-11)12-3-2-4-19-12/h2-5,8-10,15H,6-7H2,1H3
• InChIKey: YDMYSUXKJCPVMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC Traditional name: {[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}[1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• Synonyms: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-1-(1H-1,2,4-triazol-1-yl)propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4758158
• LogD (pH = 7.4): 0.17399523
• Log P: 0.5647214
• Molar Refractivity: 84.2157 cm^3
• Polarizability: 28.487322 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.22
• LOG S: -1.68
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 6