3-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 334779
• 分子式: C17H22N4O5
• 平均质量: 362.38038
• 单一同位素质量: 362.15901982
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(Cc2nc(no2)COC)OCC1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C17H22N4O5/c1-10-6-11(2)18-16(22)15(10)17(23)21-4-5-25-12(8-21)7-14-19-13(9-24-3)20-26-14/h6,12H,4-5,7-9H2,1-3H3,(H,18,22)
• InChIKey: RPMFUGAUNIRRIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carbonyl)-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-[(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-morpholinyl)carbonyl]-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.03391
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23708698
• LogD (pH = 7.4): -0.23717754
• Log P: -0.23708533
• 摩尔折射率: 94.9139 cm^3
• 极化性: 35.058964 Å^3
• 极化表面积: 106.79 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: 7
• 质子供体: 1
• Log P: -1.25
• LOG S: -2.08
• 极化表面积: 110.55 Å^2
• 可自由旋转的化学键: 5