ethyl 4-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 538951
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)OCC)CC1)c1cscc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C16H21N3O3S/c1-3-21-16(20)19-7-5-18(6-8-19)10-14-12(2)22-15(17-14)13-4-9-23-11-13/h4,9,11H,3,5-8,10H2,1-2H3
• InChIKey: CTKCPJSESUQHPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[5-methyl-2-(3-thienyl)-1,3-oxazol-4-yl]methyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.587093
• LogD (pH = 7.4): 1.9845188
• Log P: 1.9928924
• 摩尔折射率: 98.8385 cm^3
• 极化性: 34.479195 Å^3
• 极化表面积: 58.81 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: 3.06
• LOG S: -3.52
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3