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

• ChemBase编号: 359676
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)CCc1nnc(o1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C21H30N4O4/c1-27-16-15-24-11-13-25(14-12-24)21(26)10-9-20-23-22-19(29-20)8-5-17-3-6-18(28-2)7-4-17/h3-4,6-7H,5,8-16H2,1-2H3
• InChIKey: TYKHMBLMHGUSQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8671543
• LogD (pH = 7.4): 0.45745412
• Log P: 0.58746856
• 摩尔折射率: 111.2536 cm^3
• 极化性: 42.22026 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.1
• LOG S: -1.55
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 8