4-(2-{4-[3-(furan-2-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)morpholine

• ChemBase ID: 500032
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: n1nn(cc1c1cc(c2occc2)ccc1)CCN1CCOCC1
• Canonical SMILES: O1CCN(CC1)CCn1nnc(c1)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C18H20N4O2/c1-3-15(13-16(4-1)18-5-2-10-24-18)17-14-22(20-19-17)7-6-21-8-11-23-12-9-21/h1-5,10,13-14H,6-9,11-12H2
• InChIKey: JTGUEPMVPZUHRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{4-[3-(furan-2-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)morpholine
• IUPAC Traditional name: 4-(2-{4-[3-(furan-2-yl)phenyl]-1,2,3-triazol-1-yl}ethyl)morpholine
• Synonyms: 4-(2-{4-[3-(2-furyl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1223435
• LogD (pH = 7.4): 2.435187
• Log P: 2.560922
• Molar Refractivity: 102.7033 cm^3
• Polarizability: 37.51112 Å^3
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.49
• LOG S: -2.68
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 5