N'-(4-fluorophenyl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}ethanediamide

• ChemBase编号: 435171
• 分子式: C14H15FN4O2S2
• 平均质量: 354.4229032
• 单一同位素质量: 354.06204596
• SMILES: s1c(nnc1C)SCCCNC(=O)C(=O)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C14H15FN4O2S2/c1-9-18-19-14(23-9)22-8-2-7-16-12(20)13(21)17-11-5-3-10(15)4-6-11/h3-6H,2,7-8H2,1H3,(H,16,20)(H,17,21)
• InChIKey: MXBRXHYZGWNRTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.07064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6984627
• LogD (pH = 7.4): 1.6983817
• Log P: 1.6984663
• 摩尔折射率: 90.6589 cm^3
• 极化性: 33.104332 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: 0.97
• LOG S: -2.61
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7