methyl 4-[5-({methyl[2-(morpholin-4-yl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase编号: 481317
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: n1c(noc1CN(CCN1CCOCC1)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(CCN1CCOCC1)C
• InChI: InChI=1S/C18H24N4O4/c1-21(7-8-22-9-11-25-12-10-22)13-16-19-17(20-26-16)14-3-5-15(6-4-14)18(23)24-2/h3-6H,7-13H2,1-2H3
• InChIKey: FPURKFULYWHFRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-({methyl[2-(morpholin-4-yl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC传统名: methyl 4-[5-({methyl[2-(morpholin-4-yl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• 别名: methyl 4-[5-({methyl[2-(4-morpholinyl)ethyl]amino}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): 0.23011732
• LogD (pH = 7.4): 1.7670888
• Log P: 2.011088
• 摩尔折射率: 109.0738 cm^3
• 极化性: 37.903206 Å^3
• 极化表面积: 80.93 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: 8
• 质子供体: 0
• Log P: 1.84
• LOG S: 0.07
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 7