ethyl 3-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamido)propanoate

• ChemBase编号: 558090
• 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)NCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCNC(=O)CCc1nnc(o1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C19H25N3O5/c1-3-26-19(24)12-13-20-16(23)9-11-18-22-21-17(27-18)10-6-14-4-7-15(25-2)8-5-14/h4-5,7-8H,3,6,9-13H2,1-2H3,(H,20,23)
• InChIKey: GRQZNYNFQUABDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamido)propanoate
• IUPAC传统名: ethyl 3-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamido)propanoate
• 别名: ethyl N-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.915823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7813464
• LogD (pH = 7.4): 0.78134644
• Log P: 0.7813465
• 摩尔折射率: 99.565 cm^3
• 极化性: 37.85411 Å^3
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.33
• LOG S: -4.46
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 9