N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1,2,3-thiadiazole-4-carboxamide

• ChemBase编号: 756654
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(C(=O)Nc2c(c(C(=O)NC(C)(C)C)ccc2)C)nnsc1
• Canonical SMILES: O=C(c1nnsc1)Nc1cccc(c1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C15H18N4O2S/c1-9-10(13(20)17-15(2,3)4)6-5-7-11(9)16-14(21)12-8-22-19-18-12/h5-8H,1-4H3,(H,16,21)(H,17,20)
• InChIKey: NVNWFHCXPPMTRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1,2,3-thiadiazole-4-carboxamide
• IUPAC传统名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1,2,3-thiadiazole-4-carboxamide
• 别名: N-{3-[(tert-butylamino)carbonyl]-2-methylphenyl}-1,2,3-thiadiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.922786
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6814
• LogD (pH = 7.4): 2.6801796
• Log P: 2.681416
• 摩尔折射率: 88.3394 cm^3
• 极化性: 31.903303 Å^3
• 极化表面积: 83.98 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: 2
• Log P: 0.62
• LOG S: -2.05
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4