N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 467472
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: n1c(sc2c1ccc(C(=O)NC(Cn1cncc1)C(C)(C)C)c2)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C18H22N4OS/c1-12-20-14-6-5-13(9-15(14)24-12)17(23)21-16(18(2,3)4)10-22-8-7-19-11-22/h5-9,11,16H,10H2,1-4H3,(H,21,23)
• InChIKey: JSPSIMMJFHTQFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-methyl-1,3-benzothiazole-6-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-2-methyl-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.740238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.367843
• LogD (pH = 7.4): 2.832768
• Log P: 2.8998508
• 摩尔折射率: 95.2975 cm^3
• 极化性: 37.67168 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.84
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5