4-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-1,2-dimethylpiperazine

• ChemBase ID: 763263
• Molecular Formular: C18H22ClN3O4
• Molecular Mass: 379.83798
• Monoisotopic Mass: 379.12988388
• SMILES: c1(C(=O)N2CC(N(CC2)C)C)noc(c1)COc1c(cc(cc1)Cl)OC
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)N1CCN(C(C1)C)C
• InChI: InChI=1S/C18H22ClN3O4/c1-12-10-22(7-6-21(12)2)18(23)15-9-14(26-20-15)11-25-16-5-4-13(19)8-17(16)24-3/h4-5,8-9,12H,6-7,10-11H2,1-3H3
• InChIKey: OJZQWOYFDKHSEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-1,2-dimethylpiperazine
• IUPAC Traditional name: 4-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-1,2-dimethylpiperazine
• Synonyms: 4-({5-[(4-chloro-2-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-1,2-dimethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.91007614
• LogD (pH = 7.4): 2.1233366
• Log P: 2.218505
• Molar Refractivity: 98.69 cm^3
• Polarizability: 37.575287 Å^3
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.44
• LOG S: -2.4
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 4