N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}-4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 328624
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: c1(c(nns1)C(C)C)C(=O)Nc1c(C(=O)Nc2c(cccc2C)C)cccc1
• Canonical SMILES: O=C(c1ccccc1NC(=O)c1snnc1C(C)C)Nc1c(C)cccc1C
• InChI: InChI=1S/C21H22N4O2S/c1-12(2)17-19(28-25-24-17)21(27)22-16-11-6-5-10-15(16)20(26)23-18-13(3)8-7-9-14(18)4/h5-12H,1-4H3,(H,22,27)(H,23,26)
• InChIKey: URZVPUIYCLWMHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}-4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}-4-isopropyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-(2-{[(2,6-dimethylphenyl)amino]carbonyl}phenyl)-4-isopropyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.748653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.2799044
• LogD (pH = 7.4): 5.278083
• Log P: 5.2799277
• 摩尔折射率: 115.0824 cm^3
• 极化性: 41.478325 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -4.17
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5