1-(4-cyanophenyl)-3-(2,2-dimethyloxan-4-yl)-3-ethylurea

• ChemBase编号: 318873
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C(=O)(N(C1CC(OCC1)(C)C)CC)Nc1ccc(C#N)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)C#N)C1CCOC(C1)(C)C
• InChI: InChI=1S/C17H23N3O2/c1-4-20(15-9-10-22-17(2,3)11-15)16(21)19-14-7-5-13(12-18)6-8-14/h5-8,15H,4,9-11H2,1-3H3,(H,19,21)
• InChIKey: SBUNFTPBHAFXRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1042385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1960046
• LogD (pH = 7.4): 2.196004
• Log P: 2.1960046
• 摩尔折射率: 87.3938 cm^3
• 极化性: 32.869617 Å^3
• 极化表面积: 65.36 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.92
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 3