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

• ChemBase编号: 440777
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(nc(sc1)CCC)C(=O)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N(CCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C15H22N4O2S/c1-5-6-13-16-11(9-22-13)15(20)19(4)8-7-12-17-14(10(2)3)21-18-12/h9-10H,5-8H2,1-4H3
• InChIKey: KPJANEAQJPBZER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0716202
• LogD (pH = 7.4): 3.0716224
• Log P: 3.0716224
• 摩尔折射率: 86.5157 cm^3
• 极化性: 32.146187 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.51
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7