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

• ChemBase编号: 482006
• 分子式: C17H12N4O2S
• 平均质量: 336.36778
• 单一同位素质量: 336.06809664
• SMILES: c1(nc2c(s1)cccc2)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(c1nc2c(s1)cccc2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H12N4O2S/c22-15(17-19-12-8-4-5-9-13(12)24-17)18-10-14-20-21-16(23-14)11-6-2-1-3-7-11/h1-9H,10H2,(H,18,22)
• InChIKey: DHGJTMVNNNNWMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.250675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3691823
• LogD (pH = 7.4): 2.369177
• Log P: 2.3691826
• 摩尔折射率: 100.5478 cm^3
• 极化性: 35.301487 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.64
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4