2-{1-[5-(1-benzofuran-2-yl)-1,2,4-triazin-3-yl]piperidin-3-yl}-1,3-benzoxazole

• ChemBase ID: 480039
• Molecular Formular: C23H19N5O2
• Molecular Mass: 397.42926
• Monoisotopic Mass: 397.15387487
• SMILES: c1(nc2c(o1)cccc2)C1CN(c2nc(c3oc4c(c3)cccc4)cnn2)CCC1
• Canonical SMILES: C1CN(CC(C1)c1oc2c(n1)cccc2)c1nncc(n1)c1oc2c(c1)cccc2
• InChI: InChI=1S/C23H19N5O2/c1-3-9-19-15(6-1)12-21(29-19)18-13-24-27-23(26-18)28-11-5-7-16(14-28)22-25-17-8-2-4-10-20(17)30-22/h1-4,6,8-10,12-13,16H,5,7,11,14H2
• InChIKey: WRMNQIYQIORVHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[5-(1-benzofuran-2-yl)-1,2,4-triazin-3-yl]piperidin-3-yl}-1,3-benzoxazole
• IUPAC Traditional name: 2-{1-[5-(1-benzofuran-2-yl)-1,2,4-triazin-3-yl]piperidin-3-yl}-1,3-benzoxazole
• Synonyms: 2-{1-[5-(1-benzofuran-2-yl)-1,2,4-triazin-3-yl]-3-piperidinyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.86428
• LogD (pH = 7.4): 3.8642895
• Log P: 3.8642895
• Molar Refractivity: 113.191 cm^3
• Polarizability: 45.671803 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.48
• LOG S: -6.22
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 3