5-tert-butyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 385089
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: c1(nc(cs1)CNc1oc(nn1)C(C)(C)C)N1CCOCC1
• Canonical SMILES: CC(c1nnc(o1)NCc1csc(n1)N1CCOCC1)(C)C
• InChI: InChI=1S/C14H21N5O2S/c1-14(2,3)11-17-18-12(21-11)15-8-10-9-22-13(16-10)19-4-6-20-7-5-19/h9H,4-8H2,1-3H3,(H,15,18)
• InChIKey: NKQPLDZJKJKVCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.702441
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.072462
• LogD (pH = 7.4): 2.0707893
• Log P: 2.072846
• 摩尔折射率: 87.069 cm^3
• 极化性: 31.64118 Å^3
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.3
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 5