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

• ChemBase编号: 316270
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: n1nc(oc1CCc1cc(OC)ccc1)CCC(=O)NCc1nc(cs1)C
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)NCc1scc(n1)C
• InChI: InChI=1S/C19H22N4O3S/c1-13-12-27-19(21-13)11-20-16(24)7-9-18-23-22-17(26-18)8-6-14-4-3-5-15(10-14)25-2/h3-5,10,12H,6-9,11H2,1-2H3,(H,20,24)
• InChIKey: NCNHQJLGZXBZTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.849691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1513027
• LogD (pH = 7.4): 1.1514477
• Log P: 1.151451
• 摩尔折射率: 103.0028 cm^3
• 极化性: 38.840233 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: 0.56
• LOG S: -4.75
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 8