3-methoxy-1-(2-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 499092
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: c1(nc(no1)CCOC)C1N(C(=O)Cn2c(=O)c(ccc2)OC)CCCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1C(=O)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C18H24N4O5/c1-25-11-8-15-19-17(27-20-15)13-6-3-4-10-22(13)16(23)12-21-9-5-7-14(26-2)18(21)24/h5,7,9,13H,3-4,6,8,10-12H2,1-2H3
• InChIKey: MBQZOCSWHAZSFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-(2-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-(2-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-oxoethyl)pyridin-2-one
• 别名: 3-methoxy-1-(2-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-oxoethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.173378
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6528628
• LogD (pH = 7.4): 0.6528628
• Log P: 0.6528628
• 摩尔折射率: 99.581 cm^3
• 极化性: 36.810738 Å^3
• 极化表面积: 98.0 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: 0
• Log P: -0.06
• LOG S: -3.2
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 7