3-(2,6-difluorophenyl)-1-(1-methoxypropan-2-yl)-1-{[4-(methylsulfanyl)phenyl]methyl}urea

• ChemBase编号: 625176
• 分子式: C19H22F2N2O2S
• 平均质量: 380.4519864
• 单一同位素质量: 380.13700539
• SMILES: C(=O)(Nc1c(F)cccc1F)N(Cc1ccc(SC)cc1)C(COC)C
• Canonical SMILES: COCC(N(C(=O)Nc1c(F)cccc1F)Cc1ccc(cc1)SC)C
• InChI: InChI=1S/C19H22F2N2O2S/c1-13(12-25-2)23(11-14-7-9-15(26-3)10-8-14)19(24)22-18-16(20)5-4-6-17(18)21/h4-10,13H,11-12H2,1-3H3,(H,22,24)
• InChIKey: JQEYEDPSPGIIOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-difluorophenyl)-1-(1-methoxypropan-2-yl)-1-{[4-(methylsulfanyl)phenyl]methyl}urea
• IUPAC传统名: 3-(2,6-difluorophenyl)-1-(1-methoxypropan-2-yl)-1-{[4-(methylsulfanyl)phenyl]methyl}urea
• 别名: N'-(2,6-difluorophenyl)-N-(2-methoxy-1-methylethyl)-N-[4-(methylthio)benzyl]urea

理论计算性质

JChem

• Acid pKa: 10.280916
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3324494
• LogD (pH = 7.4): 4.331914
• Log P: 4.3324566
• 摩尔折射率: 102.6577 cm^3
• 极化性: 38.234917 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.0
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7