N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 598137
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: n1c(onc1CC)CN(C(=O)c1cc2scnc2cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)scn2)Cc1onc(n1)CC
• InChI: InChI=1S/C15H16N4O2S/c1-3-13-17-14(21-18-13)8-19(4-2)15(20)10-5-6-11-12(7-10)22-9-16-11/h5-7,9H,3-4,8H2,1-2H3
• InChIKey: LMBCWBBETRYACI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide
• 别名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5086095
• LogD (pH = 7.4): 2.508688
• Log P: 2.5086892
• 摩尔折射率: 84.5561 cm^3
• 极化性: 32.314964 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: 0.98
• LOG S: -2.34
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5