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

• ChemBase编号: 408180
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1c(noc1CN1CC(C(=O)NCC)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1onc(n1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C18H22N4O4/c1-3-19-17(23)14-8-9-22(10-14)11-15-20-16(21-26-15)12-4-6-13(7-5-12)18(24)25-2/h4-7,14H,3,8-11H2,1-2H3,(H,19,23)
• InChIKey: MPSTZWOTIRJFEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[3-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[3-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-[5-({3-[(ethylamino)carbonyl]-1-pyrrolidinyl}methyl)-1,2,4-oxadiazol-3-yl]benzoate

理论计算性质

JChem

• Acid pKa: 15.156736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24429578
• LogD (pH = 7.4): 1.4462875
• Log P: 1.879972
• 摩尔折射率: 107.0746 cm^3
• 极化性: 36.908863 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.92
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7