2-(2-methoxyethyl)-6-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 414139
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: n1c(oc2c1ccc(C(=O)N1CCN(CC1)CCOc1ccccc1)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C23H27N3O4/c1-28-15-9-22-24-20-8-7-18(17-21(20)30-22)23(27)26-12-10-25(11-13-26)14-16-29-19-5-3-2-4-6-19/h2-8,17H,9-16H2,1H3
• InChIKey: CYWHFJCVQTWYME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-6-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-(2-methoxyethyl)-6-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-(2-methoxyethyl)-6-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2384987
• LogD (pH = 7.4): 2.2414386
• Log P: 2.294983
• Molar Refractivity: 113.7907 cm^3
• Polarizability: 44.91526 Å^3
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.37
• LOG S: -2.4
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 7