4,4,4-trifluoro-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}butanamide

• ChemBase编号: 364674
• 分子式: C10H14F3N3OS2
• 平均质量: 313.3628696
• 单一同位素质量: 313.05303874
• SMILES: s1c(nnc1C)SCCCNC(=O)CCC(F)(F)F
• Canonical SMILES: O=C(CCC(F)(F)F)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C10H14F3N3OS2/c1-7-15-16-9(19-7)18-6-2-5-14-8(17)3-4-10(11,12)13/h2-6H2,1H3,(H,14,17)
• InChIKey: NYOATBPGSLFTAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}butanamide
• 别名: 4,4,4-trifluoro-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}butanamide

理论计算性质

JChem

• Acid pKa: 12.338529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4971318
• LogD (pH = 7.4): 1.4971299
• Log P: 1.4971344
• 摩尔折射率: 70.3815 cm^3
• 极化性: 25.741226 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.08
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 7