2-(3-methoxyphenyl)-6-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 514715
• Molecular Formular: C25H24N4O3
• Molecular Mass: 428.48306
• Monoisotopic Mass: 428.18484065
• SMILES: c1(nc2c(o1)cc(C(=O)N1CCN(Cc3cnccc3)CC1)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C25H24N4O3/c1-31-21-6-2-5-19(14-21)24-27-22-8-7-20(15-23(22)32-24)25(30)29-12-10-28(11-13-29)17-18-4-3-9-26-16-18/h2-9,14-16H,10-13,17H2,1H3
• InChIKey: MYNPWDVXQNRHNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-6-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-(3-methoxyphenyl)-6-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-(3-methoxyphenyl)-6-{[4-(3-pyridinylmethyl)-1-piperazinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0669913
• LogD (pH = 7.4): 2.8127773
• Log P: 2.8388772
• Molar Refractivity: 131.6655 cm^3
• Polarizability: 48.163605 Å^3
• Polar Surface Area: 71.7 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: 3.24
• LOG S: -3.08
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4