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

• ChemBase编号: 432513
• 分子式: C23H33N3O5
• 平均质量: 431.52522
• 单一同位素质量: 431.24202117
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NC(CC(=O)OCC)CCCC
• Canonical SMILES: CCCCC(CC(=O)OCC)NC(=O)CCc1nnc(o1)CCc1ccccc1OC
• InChI: InChI=1S/C23H33N3O5/c1-4-6-10-18(16-23(28)30-5-2)24-20(27)13-15-22-26-25-21(31-22)14-12-17-9-7-8-11-19(17)29-3/h7-9,11,18H,4-6,10,12-16H2,1-3H3,(H,24,27)
• InChIKey: SITMUQLWCWEFHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0040455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6095812
• LogD (pH = 7.4): 2.6095812
• Log P: 2.6095812
• 摩尔折射率: 117.7098 cm^3
• 极化性: 45.186787 Å^3
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.22
• LOG S: -6.09
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 10