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

• ChemBase编号: 852317
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)CCc1nnc(o1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C19H25N3O5/c1-4-26-19(24)13-22(2)18(23)12-11-17-21-20-16(27-17)10-7-14-5-8-15(25-3)9-6-14/h5-6,8-9H,4,7,10-13H2,1-3H3
• InChIKey: AWKFSKXWWYCOKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamido)acetate
• IUPAC传统名: ethyl 2-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamido)acetate
• 别名: ethyl N-(3-{5-[2-(4-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: 37.85411 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: -3.45
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 8