tert-butyl N-[2-methyl-4-(1,2,4-oxadiazol-5-yl)butan-2-yl]carbamate

• ChemBase编号: 279414
• 分子式: C12H21N3O3
• 平均质量: 255.31344
• 单一同位素质量: 255.15829155
• SMILES: n1c(onc1)CCC(NC(=O)OC(C)(C)C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(CCc1ncno1)(C)C
• InChI: InChI=1S/C12H21N3O3/c1-11(2,3)17-10(16)15-12(4,5)7-6-9-13-8-14-18-9/h8H,6-7H2,1-5H3,(H,15,16)
• InChIKey: DXAMISMCGAZTTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-methyl-4-(1,2,4-oxadiazol-5-yl)butan-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[2-methyl-4-(1,2,4-oxadiazol-5-yl)butan-2-yl]carbamate
• 别名: tert-butyl N-[2-methyl-4-(1,2,4-oxadiazol-5-yl)butan-2-yl]carbamate

登记号

• MDL号: MFCD20441539
• PubChem SID: 164335324
• PubChem CID: 54595277

理论计算性质

• Acid pKa: 14.127826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5651295
• LogD (pH = 7.4): 1.5651294
• Log P: 1.5651295
• 摩尔折射率: 67.8589 cm^3
• 极化性: 25.816278 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.385

产品相关信息

• 纯度: 95%