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

• ChemBase编号: 844837
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1nnc(o1)CC)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1sc(nc1C)C(C)C)C(C)C
• InChI: InChI=1S/C16H24N4O2S/c1-7-12-18-19-13(22-12)8-20(10(4)5)16(21)14-11(6)17-15(23-14)9(2)3/h9-10H,7-8H2,1-6H3
• InChIKey: XQPGYHQLRAFBSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-methyl-N,2-bis(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,2-diisopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,2-diisopropyl-4-methyl-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): 1.9364363
• LogD (pH = 7.4): 1.9364896
• Log P: 1.9364903
• 摩尔折射率: 91.2561 cm^3
• 极化性: 33.898964 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.03
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6