2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 792955
• 分子式: C11H14N6O2S
• 平均质量: 294.33286
• 单一同位素质量: 294.08989472
• SMILES: C(=O)(N1C(c2nonc2C)CCC1)Nc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)NC(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C11H14N6O2S/c1-6-9(16-19-15-6)8-4-3-5-17(8)11(18)12-10-14-13-7(2)20-10/h8H,3-5H2,1-2H3,(H,12,14,18)
• InChIKey: BAWZXGOZXBDHFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxamide
• 别名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.28768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.05102969
• LogD (pH = 7.4): 0.050503705
• Log P: 0.05103781
• 摩尔折射率: 74.9751 cm^3
• 极化性: 26.529802 Å^3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.7
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 2