ethyl 2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 838625
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: n1c(N2CCC(C(N3CCCC3)C)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C17H27N3O3/c1-3-22-16(21)15-12-23-17(18-15)20-10-6-14(7-11-20)13(2)19-8-4-5-9-19/h12-14H,3-11H2,1-2H3
• InChIKey: JXBXSANMMTUQFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}-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): -0.7263642
• LogD (pH = 7.4): -0.23774695
• Log P: 2.5633457
• 摩尔折射率: 89.3001 cm^3
• 极化性: 34.06864 Å^3
• 极化表面积: 58.81 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: 1.88
• LOG S: -2.14
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6