N-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 598149
• 分子式: C16H25N7O2S
• 平均质量: 379.4804
• 单一同位素质量: 379.17904408
• SMILES: c1(nc(no1)C)C1N(C(=O)Nc2sc(nn2)CCN(CC)CC)CCC1
• Canonical SMILES: CCN(CCc1nnc(s1)NC(=O)N1CCCC1c1onc(n1)C)CC
• InChI: InChI=1S/C16H25N7O2S/c1-4-22(5-2)10-8-13-19-20-15(26-13)18-16(24)23-9-6-7-12(23)14-17-11(3)21-25-14/h12H,4-10H2,1-3H3,(H,18,20,24)
• InChIKey: IIHBCSBROJQLMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
• 别名: N-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.275562
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2964529
• LogD (pH = 7.4): 0.4934292
• Log P: 1.3752978
• 摩尔折射率: 102.7283 cm^3
• 极化性: 37.15438 Å^3
• 极化表面积: 100.28 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: 7
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.55
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 7