1-(2-{[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]methyl}morpholin-4-yl)ethan-1-one

• ChemBase编号: 532291
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: o1c(nnc1NCC1CN(C(=O)C)CCO1)C(C)(C)C
• Canonical SMILES: CC(=O)N1CCOC(C1)CNc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C13H22N4O3/c1-9(18)17-5-6-19-10(8-17)7-14-12-16-15-11(20-12)13(2,3)4/h10H,5-8H2,1-4H3,(H,14,16)
• InChIKey: KZMUJSCWYPYOEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]methyl}morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]methyl}morpholin-4-yl)ethanone
• 别名: N-[(4-acetylmorpholin-2-yl)methyl]-5-tert-butyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 10.615882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12111655
• LogD (pH = 7.4): 0.12086936
• Log P: 0.12112031
• 摩尔折射率: 75.8288 cm^3
• 极化性: 28.01899 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.4
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4