ethyl 2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 443334
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(nc(co1)C(=O)OCC)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C17H21N3O4/c1-2-22-16(21)15-12-24-17(19-15)20-9-5-7-14(10-20)23-11-13-6-3-4-8-18-13/h3-4,6,8,12,14H,2,5,7,9-11H2,1H3
• InChIKey: VVMDOFIHQDIZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[3-(2-pyridinylmethoxy)-1-piperidinyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4522884
• LogD (pH = 7.4): 2.4603245
• Log P: 2.260428
• 摩尔折射率: 87.2594 cm^3
• 极化性: 33.481113 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.9
• LOG S: -1.08
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7