methyl 4-(5-{[2-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 663966
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: n1c(noc1CN1C(CC(=O)OCC)CCCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1onc(n1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C20H25N3O5/c1-3-27-18(24)12-16-6-4-5-11-23(16)13-17-21-19(22-28-17)14-7-9-15(10-8-14)20(25)26-2/h7-10,16H,3-6,11-13H2,1-2H3
• InChIKey: HRBJIJYBUZGRHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[2-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[2-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[2-(2-ethoxy-2-oxoethyl)-1-piperidinyl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5201856
• LogD (pH = 7.4): 3.0607734
• Log P: 3.309463
• 摩尔折射率: 114.0941 cm^3
• 极化性: 40.1476 Å^3
• 极化表面积: 94.76 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: 3.39
• LOG S: -3.27
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 6