2-{5-[1-(dimethyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 764575
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ncccc3)CCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCCC1c1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C17H17N5O2S/c1-10-14(25-11(2)19-10)17(23)22-9-5-7-13(22)16-20-15(21-24-16)12-6-3-4-8-18-12/h3-4,6,8,13H,5,7,9H2,1-2H3
• InChIKey: DDRKBROVHLRRAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(dimethyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 2-{5-[1-(dimethyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 2-(5-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-2-pyrrolidinyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1595953
• LogD (pH = 7.4): 2.1596825
• Log P: 2.1596837
• 摩尔折射率: 103.6787 cm^3
• 极化性: 35.269154 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.1
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3