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

• ChemBase编号: 480792
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCc1nc(no1)Cc1ccccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H22N4O2S/c1-12(2)19-21-13(3)17(26-19)18(24)20-10-9-16-22-15(23-25-16)11-14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3,(H,20,24)
• InChIKey: LHCNMALCTXBWOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.866714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5600967
• LogD (pH = 7.4): 3.5601542
• Log P: 3.5601552
• 摩尔折射率: 101.8606 cm^3
• 极化性: 37.932125 Å^3
• 极化表面积: 80.91 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: 1
• Log P: 2.72
• LOG S: -4.22
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7