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

• ChemBase编号: 582713
• 分子式: C22H25N3O5
• 平均质量: 411.451
• 单一同位素质量: 411.17942092
• SMILES: n1c(noc1CN(CCc1cc(c(cc1)OC)OC)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C22H25N3O5/c1-25(12-11-15-5-10-18(27-2)19(13-15)28-3)14-20-23-21(24-30-20)16-6-8-17(9-7-16)22(26)29-4/h5-10,13H,11-12,14H2,1-4H3
• InChIKey: IARXCRWYPNOTNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-({[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC传统名: methyl 4-[5-({[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• 别名: methyl 4-(5-{[[2-(3,4-dimethoxyphenyl)ethyl](methyl)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): 1.7465532
• LogD (pH = 7.4): 3.4503987
• Log P: 3.9107842
• 摩尔折射率: 124.2742 cm^3
• 极化性: 43.591476 Å^3
• 极化表面积: 86.92 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: 8
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.1
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 7