N,2,4-trimethyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 774533
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c1(c(nc(s1)C)C)C(=O)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N(CCc1noc(n1)C(C)C)C)C
• InChI: InChI=1S/C14H20N4O2S/c1-8(2)13-16-11(17-20-13)6-7-18(5)14(19)12-9(3)15-10(4)21-12/h8H,6-7H2,1-5H3
• InChIKey: ITNJSLFXYUKLSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,4-trimethyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9895337
• LogD (pH = 7.4): 1.9896235
• Log P: 1.9896246
• 摩尔折射率: 82.0354 cm^3
• 极化性: 30.243362 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 0.52
• LOG S: -1.89
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5