1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(thian-4-yl)piperazine

• ChemBase编号: 456512
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: c1(C(=O)N2CCN(CC2)C2CCSCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C16H25N3O2S/c1-3-14-15(12(2)21-17-14)16(20)19-8-6-18(7-9-19)13-4-10-22-11-5-13/h13H,3-11H2,1-2H3
• InChIKey: UZANJITXDLTBPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(thian-4-yl)piperazine
• 别名: 1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.50793725
• LogD (pH = 7.4): 1.0762498
• Log P: 1.3670307
• 摩尔折射率: 91.2431 cm^3
• 极化性: 34.240326 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.2
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3