3-(2,2-dimethyloxan-4-yl)-3-ethyl-1-(4-fluoro-2-methylphenyl)urea

• ChemBase编号: 437615
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: C(=O)(Nc1c(cc(cc1)F)C)N(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1C)F)C1CCOC(C1)(C)C
• InChI: InChI=1S/C17H25FN2O2/c1-5-20(14-8-9-22-17(3,4)11-14)16(21)19-15-7-6-13(18)10-12(15)2/h6-7,10,14H,5,8-9,11H2,1-4H3,(H,19,21)
• InChIKey: XBLPCERPSHVVHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethyloxan-4-yl)-3-ethyl-1-(4-fluoro-2-methylphenyl)urea
• IUPAC传统名: 3-(2,2-dimethyloxan-4-yl)-3-ethyl-1-(4-fluoro-2-methylphenyl)urea
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-N'-(4-fluoro-2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.886764
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9960318
• LogD (pH = 7.4): 2.9960318
• Log P: 2.9960318
• 摩尔折射率: 86.9298 cm^3
• 极化性: 32.476448 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.28
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3