1-(2,2-dimethyloxan-4-yl)-3-(2-ethyl-6-methylphenyl)-1-methylurea

• ChemBase编号: 789773
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(Nc1c(cccc1CC)C)N(C1CC(OCC1)(C)C)C
• Canonical SMILES: CCc1cccc(c1NC(=O)N(C1CCOC(C1)(C)C)C)C
• InChI: InChI=1S/C18H28N2O2/c1-6-14-9-7-8-13(2)16(14)19-17(21)20(5)15-10-11-22-18(3,4)12-15/h7-9,15H,6,10-12H2,1-5H3,(H,19,21)
• InChIKey: QSCQANXVSMHUAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethyloxan-4-yl)-3-(2-ethyl-6-methylphenyl)-1-methylurea
• IUPAC传统名: 1-(2,2-dimethyloxan-4-yl)-3-(2-ethyl-6-methylphenyl)-1-methylurea
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N'-(2-ethyl-6-methylphenyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.728256
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.454512
• LogD (pH = 7.4): 3.454512
• Log P: 3.4545121
• 摩尔折射率: 91.607 cm^3
• 极化性: 34.566822 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: 3.63
• LOG S: -4.52
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3