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

• ChemBase编号: 445894
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H28N4O4/c1-2-32-25(31)29-16-14-28(15-17-29)24(30)13-12-22-26-27-23(33-22)18-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11H,2,12-18H2,1H3
• InChIKey: YSGQVWIHWXFKDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazine-1-carboxylate
• 别名: ethyl 4-{3-[5-(4-biphenylylmethyl)-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): 2.1977654
• LogD (pH = 7.4): 2.1977654
• Log P: 2.1977654
• 摩尔折射率: 124.9255 cm^3
• 极化性: 48.52615 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 2.35
• LOG S: -5.95
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6