4-{2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}-3-ethylpiperazin-2-one

• ChemBase ID: 579873
• Molecular Formular: C21H20ClN3O3
• Molecular Mass: 397.8548
• Monoisotopic Mass: 397.1193192
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)Cc2cc(Cl)ccc2)C(C(=O)NCC1)CC
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H20ClN3O3/c1-2-17-20(26)23-8-9-25(17)21(27)14-6-7-16-18(12-14)28-19(24-16)11-13-4-3-5-15(22)10-13/h3-7,10,12,17H,2,8-9,11H2,1H3,(H,23,26)
• InChIKey: YLQDVGMTRUAYQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}-3-ethylpiperazin-2-one
• IUPAC Traditional name: 4-{2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}-3-ethylpiperazin-2-one
• Synonyms: 4-{[2-(3-chlorobenzyl)-1,3-benzoxazol-6-yl]carbonyl}-3-ethyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.45918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.993783
• LogD (pH = 7.4): 2.9937851
• Log P: 2.9937856
• Molar Refractivity: 105.4147 cm^3
• Polarizability: 41.416576 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.73
• LOG S: -4.09
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3