6-(4-cyclopentylpiperazine-1-carbonyl)-2-(3-methoxyphenyl)-1,3-benzoxazole

• ChemBase ID: 344672
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: c1(nc2c(o1)cc(C(=O)N1CCN(CC1)C1CCCC1)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H27N3O3/c1-29-20-8-4-5-17(15-20)23-25-21-10-9-18(16-22(21)30-23)24(28)27-13-11-26(12-14-27)19-6-2-3-7-19/h4-5,8-10,15-16,19H,2-3,6-7,11-14H2,1H3
• InChIKey: BHXHQTSOEZLFLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-cyclopentylpiperazine-1-carbonyl)-2-(3-methoxyphenyl)-1,3-benzoxazole
• IUPAC Traditional name: 6-(4-cyclopentylpiperazine-1-carbonyl)-2-(3-methoxyphenyl)-1,3-benzoxazole
• Synonyms: 6-[(4-cyclopentyl-1-piperazinyl)carbonyl]-2-(3-methoxyphenyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4584178
• LogD (pH = 7.4): 3.1769967
• Log P: 3.6867783
• Molar Refractivity: 125.623 cm^3
• Polarizability: 46.109264 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.28
• LOG S: -4.03
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 3