2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 709190
• 分子式: C19H24FN5O4
• 平均质量: 405.4233632
• 单一同位素质量: 405.18123249
• SMILES: c1(nonc1C)CN(C(=O)CC1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C19H24FN5O4/c1-12-16(23-29-22-12)11-24(2)18(26)9-17-19(27)21-6-7-25(17)10-13-4-5-14(28-3)8-15(13)20/h4-5,8,17H,6-7,9-11H2,1-3H3,(H,21,27)
• InChIKey: LVLQKSFSUBRBFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.822001
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.48247552
• LogD (pH = 7.4): -0.28678825
• Log P: -0.2836126
• 摩尔折射率: 103.3122 cm^3
• 极化性: 38.916656 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.45
• LOG S: -0.65
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6