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

• ChemBase编号: 441711
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1CCN(C(=O)OCC)CC1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccc(s1)C
• InChI: InChI=1S/C17H23N3O3S/c1-4-22-17(21)20-9-7-19(8-10-20)11-14-13(3)23-16(18-14)15-6-5-12(2)24-15/h5-6H,4,7-11H2,1-3H3
• InChIKey: YDDDHCNPKQWGIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[5-methyl-2-(5-methyl-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): 2.3255925
• LogD (pH = 7.4): 2.6298022
• Log P: 2.6354592
• 摩尔折射率: 103.6789 cm^3
• 极化性: 36.241154 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: 3.77
• LOG S: -4.16
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3