2-amino-4-ethyl-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 633925
• 分子式: C11H15N5O2S
• 平均质量: 281.3341
• 单一同位素质量: 281.09464575
• SMILES: c1(c(nc(s1)N)CC)C(=O)N(CCc1ncon1)C
• Canonical SMILES: CCc1nc(sc1C(=O)N(CCc1nocn1)C)N
• InChI: InChI=1S/C11H15N5O2S/c1-3-7-9(19-11(12)14-7)10(17)16(2)5-4-8-13-6-18-15-8/h6H,3-5H2,1-2H3,(H2,12,14)
• InChIKey: CWJJLFBMSCFJLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-ethyl-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-ethyl-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-ethyl-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.813984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9121536
• LogD (pH = 7.4): 0.91417307
• Log P: 0.9141989
• 摩尔折射率: 72.7532 cm^3
• 极化性: 26.086222 Å^3
• 极化表面积: 98.14 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: -0.8
• LOG S: -1.88
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5