3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 355094
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: N1(C(c2nccs2)CCC1)C(=O)CCc1nnc(o1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)CCc1nnc(o1)CCc1ccccc1
• InChI: InChI=1S/C20H22N4O2S/c25-19(24-13-4-7-16(24)20-21-12-14-27-20)11-10-18-23-22-17(26-18)9-8-15-5-2-1-3-6-15/h1-3,5-6,12,14,16H,4,7-11,13H2
• InChIKey: XDNZVKJKXZYAJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 2-{3-oxo-3-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]propyl}-5-(2-phenylethyl)-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0190167
• LogD (pH = 7.4): 2.0191798
• Log P: 2.019182
• 摩尔折射率: 104.1311 cm^3
• 极化性: 39.329918 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -4.69
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7