N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 776789
• 分子式: C15H22N6O3S
• 平均质量: 366.43858
• 单一同位素质量: 366.14740959
• SMILES: c1(nc(no1)C)C1N(C(=O)Nc2sc(nn2)CCOCC)CCCC1
• Canonical SMILES: CCOCCc1nnc(s1)NC(=O)N1CCCCC1c1onc(n1)C
• InChI: InChI=1S/C15H22N6O3S/c1-3-23-9-7-12-18-19-14(25-12)17-15(22)21-8-5-4-6-11(21)13-16-10(2)20-24-13/h11H,3-9H2,1-2H3,(H,17,19,22)
• InChIKey: ZMWHPWCECUQRFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.26411
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4344879
• LogD (pH = 7.4): 1.433923
• Log P: 1.4344959
• 摩尔折射率: 95.6051 cm^3
• 极化性: 34.55054 Å^3
• 极化表面积: 106.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.31
• 极化表面积: 106.27 Å^2
• 可自由旋转的化学键: 6