1-ethyl-4,6-dimethyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 605508
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(c(=O)n(c(cc1C)C)CC)c1nc(no1)C1COCC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C15H19N3O3/c1-4-18-10(3)7-9(2)12(15(18)19)14-16-13(17-21-14)11-5-6-20-8-11/h7,11H,4-6,8H2,1-3H3
• InChIKey: ODOUHIXAGMJJII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4,6-dimethyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4,6-dimethyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-one
• 别名: 1-ethyl-4,6-dimethyl-3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7229348
• LogD (pH = 7.4): 1.7229348
• Log P: 1.7229348
• 摩尔折射率: 80.9572 cm^3
• 极化性: 29.378077 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.27
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3