N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]acetamide

• ChemBase编号: 653080
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(nc(no1)C)C1N(CC(=O)Nc2nc(cs2)C(C)(C)C)CCC1
• Canonical SMILES: O=C(Nc1scc(n1)C(C)(C)C)CN1CCCC1c1onc(n1)C
• InChI: InChI=1S/C16H23N5O2S/c1-10-17-14(23-20-10)11-6-5-7-21(11)8-13(22)19-15-18-12(9-24-15)16(2,3)4/h9,11H,5-8H2,1-4H3,(H,18,19,22)
• InChIKey: PGIVFHNKLYMNQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]acetamide
• IUPAC传统名: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]acetamide
• 别名: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.612226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0808597
• LogD (pH = 7.4): 3.2141345
• Log P: 3.2163918
• 摩尔折射率: 93.792 cm^3
• 极化性: 34.981537 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.94
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5