5-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-4-ethyl-1,2,3-thiadiazole

• ChemBase编号: 863319
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c1(C(=O)N2C(c3c(onc3C)C)CCC2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C14H18N4O2S/c1-4-10-13(21-17-15-10)14(19)18-7-5-6-11(18)12-8(2)16-20-9(12)3/h11H,4-7H2,1-3H3
• InChIKey: XIFMAOYALPBSSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-4-ethyl-1,2,3-thiadiazole
• IUPAC传统名: 5-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-4-ethyl-1,2,3-thiadiazole
• 别名: 5-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]carbonyl}-4-ethyl-1,2,3-thiadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7097952
• LogD (pH = 7.4): 1.7098353
• Log P: 1.7098359
• 摩尔折射率: 81.2373 cm^3
• 极化性: 29.56212 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.11
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3