1-(2-chloro-4-fluoro-5-methylphenyl)-3-[1-(dimethylamino)-2-methylpropan-2-yl]urea

• ChemBase编号: 509749
• 分子式: C14H21ClFN3O
• 平均质量: 301.7874432
• 单一同位素质量: 301.13571821
• SMILES: C(=O)(Nc1c(cc(c(c1)C)F)Cl)NC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(NC(=O)Nc1cc(C)c(cc1Cl)F)(C)C)C
• InChI: InChI=1S/C14H21ClFN3O/c1-9-6-12(10(15)7-11(9)16)17-13(20)18-14(2,3)8-19(4)5/h6-7H,8H2,1-5H3,(H2,17,18,20)
• InChIKey: AHHPBFFOXUSDNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[1-(dimethylamino)-2-methylpropan-2-yl]urea
• IUPAC传统名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[1-(dimethylamino)-2-methylpropan-2-yl]urea
• 别名: N-(2-chloro-4-fluoro-5-methylphenyl)-N'-[2-(dimethylamino)-1,1-dimethylethyl]urea

理论计算性质

JChem

• Acid pKa: 12.310375
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.10399458
• LogD (pH = 7.4): 1.5070195
• Log P: 3.077051
• 摩尔折射率: 81.6329 cm^3
• 极化性: 30.42348 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.9
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4