5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2-(2-phenylethyl)-1,3-benzoxazole

• ChemBase ID: 707661
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: n1c(oc2c1cc(C(=O)N1CCN(CC1)CCOC)cc2)CCc1ccccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c1-28-16-15-25-11-13-26(14-12-25)23(27)19-8-9-21-20(17-19)24-22(29-21)10-7-18-5-3-2-4-6-18/h2-6,8-9,17H,7,10-16H2,1H3
• InChIKey: KDICHUGRISGBCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2-(2-phenylethyl)-1,3-benzoxazole
• IUPAC Traditional name: 5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2-(2-phenylethyl)-1,3-benzoxazole
• Synonyms: 5-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-2-(2-phenylethyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6159703
• LogD (pH = 7.4): 2.7445486
• Log P: 2.8199751
• Molar Refractivity: 112.4521 cm^3
• Polarizability: 44.164387 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.16
• LOG S: -3.11
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 6