1-[3-(difluoromethoxy)phenyl]-3-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}urea

• ChemBase编号: 394443
• 分子式: C14H16F2N4O2S
• 平均质量: 342.3642464
• 单一同位素质量: 342.09620321
• SMILES: c1(c(snn1)CNC(=O)Nc1cc(OC(F)F)ccc1)C(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)OC(F)F)NCc1snnc1C(C)C
• InChI: InChI=1S/C14H16F2N4O2S/c1-8(2)12-11(23-20-19-12)7-17-14(21)18-9-4-3-5-10(6-9)22-13(15)16/h3-6,8,13H,7H2,1-2H3,(H2,17,18,21)
• InChIKey: XDYXBKNXMVUJNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(difluoromethoxy)phenyl]-3-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}urea
• IUPAC传统名: 1-[3-(difluoromethoxy)phenyl]-3-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]urea
• 别名: N-[3-(difluoromethoxy)phenyl]-N'-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.093603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6907153
• LogD (pH = 7.4): 3.6907153
• Log P: 3.690716
• 摩尔折射率: 83.4541 cm^3
• 极化性: 30.48222 Å^3
• 极化表面积: 76.14 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: 2
• Log P: 3.19
• LOG S: -4.42
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6