N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,4-dimethyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 423572
• 分子式: C16H18N4OS2
• 平均质量: 346.47032
• 单一同位素质量: 346.09220322
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)c1sc(nc1C)C(C)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H18N4OS2/c1-9(2)15-17-10(3)14(22-15)16(21)20(4)8-11-5-6-12-13(7-11)19-23-18-12/h5-7,9H,8H2,1-4H3
• InChIKey: SJWMRFIHBAMTCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,4-dimethyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-isopropyl-N,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-isopropyl-N,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4284744
• LogD (pH = 7.4): 3.428529
• Log P: 3.4285297
• 摩尔折射率: 93.2509 cm^3
• 极化性: 35.908264 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.6
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4