ethyl 2-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperidin-2-yl]acetate

• ChemBase编号: 584263
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)c(nc(o1)CC)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C16H24N2O4/c1-4-13-17-11(3)15(22-13)16(20)18-9-7-6-8-12(18)10-14(19)21-5-2/h12H,4-10H2,1-3H3
• InChIKey: QSJMVXYTVKGVLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperidin-2-yl]acetate
• 别名: ethyl {1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.215932
• LogD (pH = 7.4): 1.2159327
• Log P: 1.2159327
• 摩尔折射率: 81.2897 cm^3
• 极化性: 31.201284 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 0.4
• LOG S: -1.79
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6