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

• ChemBase编号: 769473
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c1(nc(sc1)CCC)C(=O)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCCc1scc(n1)C(=O)N(Cc1nnc(o1)CC)CC
• InChI: InChI=1S/C14H20N4O2S/c1-4-7-13-15-10(9-21-13)14(19)18(6-3)8-12-17-16-11(5-2)20-12/h9H,4-8H2,1-3H3
• InChIKey: HYWPAFIOGPCLAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)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): 1.5435362
• LogD (pH = 7.4): 1.5435383
• Log P: 1.5435385
• 摩尔折射率: 82.1162 cm^3
• 极化性: 30.317974 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: 1.14
• LOG S: -2.42
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7