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

• ChemBase编号: 512250
• 分子式: C21H26FN3O4
• 平均质量: 403.4472432
• 单一同位素质量: 403.19073455
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C21H26FN3O4/c1-14-4-6-17(29-14)13-24(2)20(26)11-19-21(27)23-8-9-25(19)12-15-5-7-16(28-3)10-18(15)22/h4-7,10,19H,8-9,11-13H2,1-3H3,(H,23,27)
• InChIKey: XANGTNSSHJXFKV-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-[(5-methylfuran-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(5-methyl-2-furyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.92373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9424821
• LogD (pH = 7.4): 1.1706524
• Log P: 1.174508
• 摩尔折射率: 106.4129 cm^3
• 极化性: 40.579155 Å^3
• 极化表面积: 75.02 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: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -0.64
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6