1-(4-ethoxy-2-fluorophenyl)-3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}urea

• ChemBase编号: 855547
• 分子式: C15H19FN4O2S2
• 平均质量: 370.4653632
• 单一同位素质量: 370.09334609
• SMILES: s1c(nnc1C)SCCCNC(=O)Nc1c(cc(cc1)OCC)F
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H19FN4O2S2/c1-3-22-11-5-6-13(12(16)9-11)18-14(21)17-7-4-8-23-15-20-19-10(2)24-15/h5-6,9H,3-4,7-8H2,1-2H3,(H2,17,18,21)
• InChIKey: MIYQYKNMIMUSHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.748927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4114032
• LogD (pH = 7.4): 2.4113874
• Log P: 2.411406
• 摩尔折射率: 96.9303 cm^3
• 极化性: 35.517376 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.45
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8