1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(2-methoxy-5-methylphenyl)urea

• ChemBase编号: 827490
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(Nc1c(ccc(c1)C)OC)N(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(C)ccc1OC)C1CCOC(C1)(C)C
• InChI: InChI=1S/C18H28N2O3/c1-6-20(14-9-10-23-18(3,4)12-14)17(21)19-15-11-13(2)7-8-16(15)22-5/h7-8,11,14H,6,9-10,12H2,1-5H3,(H,19,21)
• InChIKey: BVAWQJOKFFGJCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(2-methoxy-5-methylphenyl)urea
• IUPAC传统名: 1-(2,2-dimethyloxan-4-yl)-1-ethyl-3-(2-methoxy-5-methylphenyl)urea
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-N'-(2-methoxy-5-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.873071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6956584
• LogD (pH = 7.4): 2.6956449
• Log P: 2.6956587
• 摩尔折射率: 93.1766 cm^3
• 极化性: 35.32295 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.15
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4