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

• ChemBase编号: 619954
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.882286
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.05215961
• LogD (pH = 7.4): 0.14039123
• Log P: 0.14349152
• 摩尔折射率: 105.5904 cm^3
• 极化性: 41.462006 Å^3
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.13
• LOG S: -0.45
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 6