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

• ChemBase编号: 564007
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(nc(on1)CCC(=O)NCCc1nc(cs1)CC)c1c(OC)cccc1
• Canonical SMILES: CCc1csc(n1)CCNC(=O)CCc1onc(n1)c1ccccc1OC
• InChI: InChI=1S/C19H22N4O3S/c1-3-13-12-27-18(21-13)10-11-20-16(24)8-9-17-22-19(23-26-17)14-6-4-5-7-15(14)25-2/h4-7,12H,3,8-11H2,1-2H3,(H,20,24)
• InChIKey: OEEQVLQRBOAQTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.886847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9164386
• LogD (pH = 7.4): 2.9166827
• Log P: 2.9166858
• 摩尔折射率: 113.6671 cm^3
• 极化性: 39.656155 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.23
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 9