3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide

• ChemBase编号: 719478
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NCCCc1c(ncs1)C
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NCCCc1scnc1C
• InChI: InChI=1S/C21H26N4O3S/c1-15-18(29-14-23-15)8-5-13-22-19(26)10-12-21-25-24-20(28-21)11-9-16-6-3-4-7-17(16)27-2/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,22,26)
• InChIKey: OEIPMDMYVFACMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide
• IUPAC传统名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide
• 别名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.759418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9436175
• LogD (pH = 7.4): 1.9439496
• Log P: 1.9439538
• 摩尔折射率: 112.9699 cm^3
• 极化性: 42.50569 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -5.56
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 10