ethyl 2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 456549
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(nc(co1)C(=O)OCC)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C15H23N3O3/c1-3-20-14(19)13-10-21-15(16-13)17-8-12(9-17)18-7-5-4-6-11(18)2/h10-12H,3-9H2,1-2H3
• InChIKey: FMCZUGAKCWJJGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[3-(2-methyl-1-piperidinyl)-1-azetidinyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49257967
• LogD (pH = 7.4): 2.183411
• Log P: 2.4273942
• 摩尔折射率: 79.3523 cm^3
• 极化性: 30.39995 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.65
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5