methyl 2-{3-oxo-1-[2-(propan-2-yl)-1,3-benzoxazole-5-carbonyl]piperazin-2-yl}acetate

• ChemBase ID: 461743
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)C(C)C)C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1ccc2c(c1)nc(o2)C(C)C
• InChI: InChI=1S/C18H21N3O5/c1-10(2)17-20-12-8-11(4-5-14(12)26-17)18(24)21-7-6-19-16(23)13(21)9-15(22)25-3/h4-5,8,10,13H,6-7,9H2,1-3H3,(H,19,23)
• InChIKey: OWNJAWOXWFXYJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{3-oxo-1-[2-(propan-2-yl)-1,3-benzoxazole-5-carbonyl]piperazin-2-yl}acetate
• IUPAC Traditional name: methyl 2-[1-(2-isopropyl-1,3-benzoxazole-5-carbonyl)-3-oxopiperazin-2-yl]acetate
• Synonyms: methyl {1-[(2-isopropyl-1,3-benzoxazol-5-yl)carbonyl]-3-oxo-2-piperazinyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.312733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7804818
• LogD (pH = 7.4): 0.7804824
• Log P: 0.7804829
• Molar Refractivity: 91.3699 cm^3
• Polarizability: 36.297478 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.76
• LOG S: -2.12
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 3