2-methyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 478439
• 分子式: C15H20N4O2S2
• 平均质量: 352.4749
• 单一同位素质量: 352.1027679
• SMILES: c1(c(snn1)CNC(=O)C(NC(=O)c1sccc1)(C)C)C(C)C
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H20N4O2S2/c1-9(2)12-11(23-19-18-12)8-16-14(21)15(3,4)17-13(20)10-6-5-7-22-10/h5-7,9H,8H2,1-4H3,(H,16,21)(H,17,20)
• InChIKey: FFMASMJJWVWLBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(2-{[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.91509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.677232
• LogD (pH = 7.4): 2.6772318
• Log P: 2.677233
• 摩尔折射率: 91.4213 cm^3
• 极化性: 34.319794 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.97
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6