3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-(4-methyl-3-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 433416
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: N1(CC(N(CC1)C)c1ccccc1)C(=O)CCc1nnc(o1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)N1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C25H30N4O3/c1-28-16-17-29(18-22(28)20-6-4-3-5-7-20)25(30)15-14-24-27-26-23(32-24)13-10-19-8-11-21(31-2)12-9-19/h3-9,11-12,22H,10,13-18H2,1-2H3
• InChIKey: OGBLTYSIPALYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-(4-methyl-3-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-(4-methyl-3-phenylpiperazin-1-yl)propan-1-one
• 别名: 4-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-1-methyl-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.79821604
• LogD (pH = 7.4): 2.2370205
• Log P: 2.4186842
• 摩尔折射率: 124.4929 cm^3
• 极化性: 47.404243 Å^3
• 极化表面积: 71.7 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: 1.76
• LOG S: -3.63
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7