1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxybenzoyl)piperazine

• ChemBase ID: 360256
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1CCN(C(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: CCOc1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)C(=O)c1ccccc1OC)C
• InChI: InChI=1S/C25H29N3O4/c1-4-31-20-11-9-19(10-12-20)24-26-22(18(2)32-24)17-27-13-15-28(16-14-27)25(29)21-7-5-6-8-23(21)30-3/h5-12H,4,13-17H2,1-3H3
• InChIKey: ORJBEIMURWXTFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxybenzoyl)piperazine
• IUPAC Traditional name: 1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxybenzoyl)piperazine
• Synonyms: 1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxybenzoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7146463
• LogD (pH = 7.4): 3.1232495
• Log P: 3.1319911
• Molar Refractivity: 133.706 cm^3
• Polarizability: 47.652565 Å^3
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.82
• LOG S: -3.96
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 4