ethyl 2-[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 736629
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(nc(co1)C(=O)OCC)N1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)c1occ(n1)C(=O)OCC
• InChI: InChI=1S/C19H26N4O4/c1-3-26-18(25)17-13-27-19(21-17)23-9-8-22(16(12-23)7-10-24)11-15-6-4-5-14(2)20-15/h4-6,13,16,24H,3,7-12H2,1-2H3
• InChIKey: XQHLBTBAOIDIGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-{3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]-1-piperazinyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.92172
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.73582506
• LogD (pH = 7.4): 1.4276394
• Log P: 1.2499534
• 摩尔折射率: 100.4742 cm^3
• 极化性: 38.532883 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.11
• LOG S: 0.28
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 8