3-(2,2-dimethyloxan-4-yl)-3-ethyl-1-[3-(2-methoxyethoxy)phenyl]urea

• ChemBase编号: 457729
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: C(=O)(N(C1CC(OCC1)(C)C)CC)Nc1cc(OCCOC)ccc1
• Canonical SMILES: COCCOc1cccc(c1)NC(=O)N(C1CCOC(C1)(C)C)CC
• InChI: InChI=1S/C19H30N2O4/c1-5-21(16-9-10-25-19(2,3)14-16)18(22)20-15-7-6-8-17(13-15)24-12-11-23-4/h6-8,13,16H,5,9-12,14H2,1-4H3,(H,20,22)
• InChIKey: LPKHQKOPEUIQHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.982524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1352618
• LogD (pH = 7.4): 2.1352606
• Log P: 2.1352618
• 摩尔折射率: 99.1789 cm^3
• 极化性: 37.941666 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.14
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7