2-(1-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)-1,3-benzoxazole

• ChemBase ID: 401111
• Molecular Formular: C24H23N5O2
• Molecular Mass: 413.47172
• Monoisotopic Mass: 413.185175
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)N1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C24H23N5O2/c30-24(21-17-29(27-26-21)15-6-10-18-8-2-1-3-9-18)28-14-7-11-19(16-28)23-25-20-12-4-5-13-22(20)31-23/h1-6,8-10,12-13,17,19H,7,11,14-16H2/b10-6+
• InChIKey: HLSFEKIJYGTWCR-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(1-{1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carbonyl}piperidin-3-yl)-1,3-benzoxazole
• Synonyms: 2-[1-({1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazol-4-yl}carbonyl)-3-piperidinyl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9337547
• LogD (pH = 7.4): 3.9337556
• Log P: 3.9337556
• Molar Refractivity: 129.4974 cm^3
• Polarizability: 45.623222 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.56
• LOG S: -6.11
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5