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

• ChemBase编号: 722439
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: n1c(oc(c1CN1CCN(C(=O)OCC)CC1)C)c1sccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C16H21N3O3S/c1-3-21-16(20)19-8-6-18(7-9-19)11-13-12(2)22-15(17-13)14-5-4-10-23-14/h4-5,10H,3,6-9,11H2,1-2H3
• InChIKey: LHHKNBINENJLBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[5-methyl-2-(2-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): 1.7004108
• LogD (pH = 7.4): 1.9844543
• Log P: 1.9895985
• 摩尔折射率: 98.6226 cm^3
• 极化性: 34.486416 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: 3.27
• LOG S: -3.51
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3