N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 505260
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1cc2c(non2)cc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C15H16N4O2S/c1-8(2)15-17-9(3)13(22-15)14(20)16-7-10-4-5-11-12(6-10)19-21-18-11/h4-6,8H,7H2,1-3H3,(H,16,20)
• InChIKey: JEXHBZSZWFEAGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.801295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4111898
• LogD (pH = 7.4): 2.4112463
• Log P: 2.4112473
• 摩尔折射率: 83.9486 cm^3
• 极化性: 32.257442 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: 2.64
• LOG S: -3.76
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4