ethyl 2-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamido)acetate

• ChemBase编号: 737698
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)CCc1nnc(o1)CCc1ccccc1OC)C
• InChI: InChI=1S/C19H25N3O5/c1-4-26-19(24)13-22(2)18(23)12-11-17-21-20-16(27-17)10-9-14-7-5-6-8-15(14)25-3/h5-8H,4,9-13H2,1-3H3
• InChIKey: GYMDGHIBVOYDPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamido)acetate
• IUPAC传统名: ethyl 2-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamido)acetate
• 别名: ethyl N-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-N-methylglycinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7680097
• LogD (pH = 7.4): 0.7680098
• Log P: 0.7680098
• 摩尔折射率: 99.7623 cm^3
• 极化性: 37.855576 Å^3
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.47
• LOG S: -3.61
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 8