N-{2-[(4-fluorophenyl)formamido]ethyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 561433
• 分子式: C14H15FN4O2S2
• 平均质量: 354.4229032
• 单一同位素质量: 354.06204596
• SMILES: s1c(nnc1C)SCC(=O)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C14H15FN4O2S2/c1-9-18-19-14(23-9)22-8-12(20)16-6-7-17-13(21)10-2-4-11(15)5-3-10/h2-5H,6-8H2,1H3,(H,16,20)(H,17,21)
• InChIKey: IAPLZJCPYAGUBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-fluorophenyl)formamido]ethyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-{2-[(4-fluorophenyl)formamido]ethyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: 4-fluoro-N-[2-({[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}amino)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.80325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7859433
• LogD (pH = 7.4): 0.78594565
• Log P: 0.78594583
• 摩尔折射率: 89.2937 cm^3
• 极化性: 32.91409 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.49
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7