methyl 4-(5-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 621125
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: n1c(noc1CN1CCN(CC1)CCOc1ccccc1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C23H26N4O4/c1-29-23(28)19-9-7-18(8-10-19)22-24-21(31-25-22)17-27-13-11-26(12-14-27)15-16-30-20-5-3-2-4-6-20/h2-10H,11-17H2,1H3
• InChIKey: MADSISGJLDLTGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[4-(2-phenoxyethyl)-1-piperazinyl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9173595
• LogD (pH = 7.4): 3.470019
• Log P: 3.7287972
• 摩尔折射率: 128.5825 cm^3
• 极化性: 45.62388 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.81
• LOG S: -2.19
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 8