2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3-hydroxy-3-phenylpyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 559239
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: o1c(nnc1CC)SCC(=O)N1CC(CC1)(c1ccccc1)O
• Canonical SMILES: CCc1nnc(o1)SCC(=O)N1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C16H19N3O3S/c1-2-13-17-18-15(22-13)23-10-14(20)19-9-8-16(21,11-19)12-6-4-3-5-7-12/h3-7,21H,2,8-11H2,1H3
• InChIKey: OMPYUWWFCDRUFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3-hydroxy-3-phenylpyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3-hydroxy-3-phenylpyrrolidin-1-yl)ethanone
• 别名: 1-{[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-3-phenyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.650231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80415386
• LogD (pH = 7.4): 0.8041536
• Log P: 0.80415386
• 摩尔折射率: 89.4923 cm^3
• 极化性: 33.90724 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.75
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4