2-[4-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-1,3-benzoxazole

• ChemBase ID: 314742
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N1CCN(c2nc3c(o2)cccc3)CC1
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C24H25N3O3/c1-3-6-17-9-10-20-18(15-17)16(2)22(29-20)23(28)26-11-13-27(14-12-26)24-25-19-7-4-5-8-21(19)30-24/h4-5,7-10,15H,3,6,11-14H2,1-2H3
• InChIKey: IEMAVDKHMMCPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[4-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-1,3-benzoxazole
• Synonyms: 2-{4-[(3-methyl-5-propyl-1-benzofuran-2-yl)carbonyl]-1-piperazinyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.035449
• LogD (pH = 7.4): 5.0354524
• Log P: 5.0354524
• Molar Refractivity: 115.6198 cm^3
• Polarizability: 45.626713 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.38
• LOG S: -6.61
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 2