N,4-dimethyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 751019
• 分子式: C14H19N7O3S
• 平均质量: 365.41076
• 单一同位素质量: 365.1270085
• SMILES: c1(nnn(c1)CCN(C(=O)c1nonc1C)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(C(=O)c1nonc1C)CCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C14H19N7O3S/c1-10-12(17-24-16-10)14(23)19(2)3-4-21-9-11(15-18-21)13(22)20-5-7-25-8-6-20/h9H,3-8H2,1-2H3
• InChIKey: BOBPWDITGSWVAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N,4-dimethyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}-1,2,5-oxadiazole-3-carboxamide
• 别名: N,4-dimethyl-N-{2-[4-(thiomorpholin-4-ylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7289895
• LogD (pH = 7.4): -0.72898936
• Log P: -0.72898936
• 摩尔折射率: 104.7292 cm^3
• 极化性: 33.869545 Å^3
• 极化表面积: 110.25 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: 7
• 质子供体: 0
• Log P: -1.68
• LOG S: -1.74
• 极化表面积: 110.25 Å^2
• 可自由旋转的化学键: 5