methyl 2-(1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate

• ChemBase ID: 583501
• Molecular Formular: C24H25N3O5
• Molecular Mass: 435.4724
• Monoisotopic Mass: 435.17942092
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H25N3O5/c1-16-20(15-27-12-11-25-23(29)21(27)14-22(28)30-2)26-24(31-16)17-7-6-10-19(13-17)32-18-8-4-3-5-9-18/h3-10,13,21H,11-12,14-15H2,1-2H3,(H,25,29)
• InChIKey: MKYKFCRCTSTVGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• Synonyms: methyl (1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-3-oxo-2-piperazinyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.574373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3443718
• LogD (pH = 7.4): 2.4570186
• Log P: 2.4586627
• Molar Refractivity: 127.4129 cm^3
• Polarizability: 46.18582 Å^3
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.96
• LOG S: -3.5
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 7