N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 619954
• Molecular Formular: C20H22N6O3
• Molecular Mass: 394.42708
• Monoisotopic Mass: 394.17533859
• SMILES: C(C1N(Cc2ncccc2)CCNC1=O)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccc2c(c1)non2)C)Cc1ccccn1
• InChI: InChI=1S/C20H22N6O3/c1-25(12-14-5-6-16-17(10-14)24-29-23-16)19(27)11-18-20(28)22-8-9-26(18)13-15-4-2-3-7-21-15/h2-7,10,18H,8-9,11-13H2,1H3,(H,22,28)
• InChIKey: MUZKQZGOSYZHNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.882286
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.05215961
• LogD (pH = 7.4): 0.14039123
• Log P: 0.14349152
• Molar Refractivity: 105.5904 cm^3
• Polarizability: 41.462006 Å^3
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.13
• LOG S: -0.45
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 6