N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

• ChemBase编号: 496259
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(nc2c(s1)CCCC2)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(c1nc2c(s1)CCCC2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H16N4O2S/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/h1-3,6-7H,4-5,8-10H2,(H,18,22)
• InChIKey: PKJAZCURNDYPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• IUPAC传统名: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• 别名: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3587675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3463578
• LogD (pH = 7.4): 2.3463547
• Log P: 2.346359
• 摩尔折射率: 101.682 cm^3
• 极化性: 34.29317 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: 3.44
• LOG S: -4.62
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4