1-(2-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-2-oxoethyl)-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 717618
• 分子式: C17H22N4O5
• 平均质量: 362.38038
• 单一同位素质量: 362.15901982
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CC(Cc2nc(on2)CC)OCC1
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)C(=O)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C17H22N4O5/c1-3-15-18-14(19-26-15)9-12-10-20(7-8-25-12)16(22)11-21-6-4-5-13(24-2)17(21)23/h4-6,12H,3,7-11H2,1-2H3
• InChIKey: UUHYBWBSYIJOBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.243011
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.329497
• LogD (pH = 7.4): 0.329497
• Log P: 0.329497
• 摩尔折射率: 94.6119 cm^3
• 极化性: 34.987442 Å^3
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.14
• LOG S: -3.03
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 6