methyl 2-[1-(2-cyclohexyl-1,3-benzoxazole-6-carbonyl)-3-oxopiperazin-2-yl]acetate

• ChemBase ID: 790565
• Molecular Formular: C21H25N3O5
• Molecular Mass: 399.4403
• Monoisotopic Mass: 399.17942092
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C2CCCCC2)C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1ccc2c(c1)oc(n2)C1CCCCC1
• InChI: InChI=1S/C21H25N3O5/c1-28-18(25)12-16-19(26)22-9-10-24(16)21(27)14-7-8-15-17(11-14)29-20(23-15)13-5-3-2-4-6-13/h7-8,11,13,16H,2-6,9-10,12H2,1H3,(H,22,26)
• InChIKey: SDBLHHVQBXZJRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(2-cyclohexyl-1,3-benzoxazole-6-carbonyl)-3-oxopiperazin-2-yl]acetate
• IUPAC Traditional name: methyl 2-[1-(2-cyclohexyl-1,3-benzoxazole-6-carbonyl)-3-oxopiperazin-2-yl]acetate
• Synonyms: methyl {1-[(2-cyclohexyl-1,3-benzoxazol-6-yl)carbonyl]-3-oxo-2-piperazinyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.311647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6504599
• LogD (pH = 7.4): 1.6504625
• Log P: 1.650463
• Molar Refractivity: 103.3707 cm^3
• Polarizability: 41.0794 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: 2.95
• LOG S: -3.04
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 4