2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-N-(2-fluoro-4-methylphenyl)propanamide

• ChemBase编号: 691960
• 分子式: C14H16FN5O2S2
• 平均质量: 369.4375432
• 单一同位素质量: 369.072945
• SMILES: s1c(nnc1N)SCC(=O)NC(C(=O)Nc1c(cc(cc1)C)F)C
• Canonical SMILES: O=C(NC(C(=O)Nc1ccc(cc1F)C)C)CSc1nnc(s1)N
• InChI: InChI=1S/C14H16FN5O2S2/c1-7-3-4-10(9(15)5-7)18-12(22)8(2)17-11(21)6-23-14-20-19-13(16)24-14/h3-5,8H,6H2,1-2H3,(H2,16,19)(H,17,21)(H,18,22)
• InChIKey: GGSLQCXDEZCFDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-N-(2-fluoro-4-methylphenyl)propanamide
• IUPAC传统名: 2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-N-(2-fluoro-4-methylphenyl)propanamide
• 别名: 2-({[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}amino)-N-(2-fluoro-4-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.055128
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.636636
• LogD (pH = 7.4): 1.6365519
• Log P: 1.6366388
• 摩尔折射率: 94.8596 cm^3
• 极化性: 34.27116 Å^3
• 极化表面积: 110.0 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: 3
• Log P: 0.68
• LOG S: -2.48
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 6