1-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 630416
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C17H19N3O5/c1-24-13-4-2-6-20(16(13)22)12-15(21)18-7-9-19(10-8-18)17(23)14-5-3-11-25-14/h2-6,11H,7-10,12H2,1H3
• InChIKey: DYOWGXOSDHLCDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}-3-methoxypyridin-2-one
• 别名: 1-{2-[4-(2-furoyl)piperazin-1-yl]-2-oxoethyl}-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.266068
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.78663117
• LogD (pH = 7.4): -0.78663117
• Log P: -0.78663117
• 摩尔折射率: 90.7435 cm^3
• 极化性: 33.42231 Å^3
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.69
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 4