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

• ChemBase编号: 630972
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: n1c(sc2c1cc(C(=O)N(Cc1nc(on1)CCC)C)cc2)N
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1ccc2c(c1)nc(s2)N)C
• InChI: InChI=1S/C15H17N5O2S/c1-3-4-13-18-12(19-22-13)8-20(2)14(21)9-5-6-11-10(7-9)17-15(16)23-11/h5-7H,3-4,8H2,1-2H3,(H2,16,17)
• InChIKey: ZSZILJBALWUHOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.23185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5104182
• LogD (pH = 7.4): 2.5160403
• Log P: 2.5161126
• 摩尔折射率: 88.5822 cm^3
• 极化性: 33.455555 Å^3
• 极化表面积: 98.14 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: 1
• Log P: 0.86
• LOG S: -2.35
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5