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

• ChemBase编号: 604319
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(=O)CN(Cc2oc(C(=O)NC)cc2)CC1)c1c(OC)cccc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCN(C(=O)C1)c1ccccc1OC
• InChI: InChI=1S/C18H21N3O4/c1-19-18(23)16-8-7-13(25-16)11-20-9-10-21(17(22)12-20)14-5-3-4-6-15(14)24-2/h3-8H,9-12H2,1-2H3,(H,19,23)
• InChIKey: PIHBYNHIMSSKNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-{[4-(2-methoxyphenyl)-3-oxo-1-piperazinyl]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.806868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34899905
• LogD (pH = 7.4): 0.41544518
• Log P: 0.41636178
• 摩尔折射率: 92.8162 cm^3
• 极化性: 35.222694 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.35
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5