ethyl 4-(3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazine-1-carboxylate

• ChemBase编号: 746180
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCc1nnc(o1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H26N4O4/c1-3-27-20(26)24-11-9-23(10-12-24)19(25)8-7-17-21-22-18(28-17)14-16-6-4-5-15(2)13-16/h4-6,13H,3,7-12,14H2,1-2H3
• InChIKey: MIXDBMVHURZMEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazine-1-carboxylate
• 别名: ethyl 4-{3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0639614
• LogD (pH = 7.4): 1.0639615
• Log P: 1.0639615
• 摩尔折射率: 104.8305 cm^3
• 极化性: 39.408543 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.96
• LOG S: -4.54
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5