tert-butyl N-[(1S)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate

• ChemBase编号: 5960
• 分子式: C11H19N3O3
• 平均质量: 241.28686
• 单一同位素质量: 241.14264148
• SMILES: c1oc([C@@H](NC(=O)OC(C)(C)C)C(C)C)nn1
• Canonical SMILES: CC([C@@H](c1ocnn1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H19N3O3/c1-7(2)8(9-14-12-6-16-9)13-10(15)17-11(3,4)5/h6-8H,1-5H3,(H,13,15)/t8-/m0/s1
• InChIKey: PARUDDGQWSBIIO-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1S)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate
• IUPAC传统名: tert-butyl N-[(1S)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate
• 别名: TERT-BUTYL [(1S)-2-METHYL-1-(1,3,4-OXADIAZOL-2-YL)PROPYL]CARBAMATE

登记号

• PubChem SID: 99444808; 160969385
• PubChem CID: 46937141

理论计算性质

JChem

• Acid pKa: 12.905789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1019772
• LogD (pH = 7.4): 1.101976
• Log P: 1.1019772
• 摩尔折射率: 63.1465 cm^3
• 极化性: 23.985577 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.2
• LOG S: -2.69
• 溶解度: 4.90e-01 g/l

详细说明

DrugBank - DB08337

Drug information: experimental