2-[2-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione

• ChemBase编号: 715073
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CCc1n(nc(n1)C)C(C)(C)C
• Canonical SMILES: Cc1nc(n(n1)C(C)(C)C)CCN1C(=O)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C16H20N4O3S/c1-11-17-14(20(18-11)16(2,3)4)9-10-19-15(21)12-7-5-6-8-13(12)24(19,22)23/h5-8H,9-10H2,1-4H3
• InChIKey: RAALKLRZUIHECN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2,3-dihydro-1λ^6,2-benzothiazole-1,1,3-trione
• IUPAC传统名: 2-[2-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)ethyl]-1λ^6,2-benzothiazole-1,1,3-trione
• 别名: 2-[2-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1,2-benzisothiazol-3(2H)-one 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8597398
• LogD (pH = 7.4): 1.8598096
• Log P: 1.8598106
• 摩尔折射率: 102.4375 cm^3
• 极化性: 34.881332 Å^3
• 极化表面积: 85.16 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: 0
• Log P: 1.56
• LOG S: -4.12
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 4