ethyl 2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 767733
• 分子式: C15H17ClN4O3
• 平均质量: 336.77348
• 单一同位素质量: 336.0989181
• SMILES: n1c(N2CCN(c3ncc(cc3)Cl)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C15H17ClN4O3/c1-2-22-14(21)12-10-23-15(18-12)20-7-5-19(6-8-20)13-4-3-11(16)9-17-13/h3-4,9-10H,2,5-8H2,1H3
• InChIKey: IWCQZOKJHIKMKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-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): 3.1404247
• LogD (pH = 7.4): 3.172214
• Log P: 2.972636
• 摩尔折射率: 86.5812 cm^3
• 极化性: 32.18501 Å^3
• 极化表面积: 71.7 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: 1.49
• LOG S: -2.93
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5