3-(2,2-dimethyloxan-4-yl)-1-(4-ethoxy-2-fluorophenyl)-3-ethylurea

• ChemBase编号: 419746
• 分子式: C18H27FN2O3
• 平均质量: 338.4169832
• 单一同位素质量: 338.20057095
• SMILES: C(=O)(Nc1c(cc(cc1)OCC)F)N(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)N(C1CCOC(C1)(C)C)CC
• InChI: InChI=1S/C18H27FN2O3/c1-5-21(13-9-10-24-18(3,4)12-13)17(22)20-16-8-7-14(23-6-2)11-15(16)19/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H,20,22)
• InChIKey: MLKPMCGDTFIHMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethyloxan-4-yl)-1-(4-ethoxy-2-fluorophenyl)-3-ethylurea
• IUPAC传统名: 3-(2,2-dimethyloxan-4-yl)-1-(4-ethoxy-2-fluorophenyl)-3-ethylurea
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N'-(4-ethoxy-2-fluorophenyl)-N-ethylurea

理论计算性质

JChem

• Acid pKa: 11.622605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6817467
• LogD (pH = 7.4): 2.6817224
• Log P: 2.6817472
• 摩尔折射率: 93.1004 cm^3
• 极化性: 35.089497 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.32
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5