3-(1-ethoxy-2-methylpropan-2-yl)-1-[2-(2-methoxyphenoxy)phenyl]urea

• ChemBase编号: 457613
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C(=O)(Nc1c(Oc2c(OC)cccc2)cccc1)NC(COCC)(C)C
• Canonical SMILES: CCOCC(NC(=O)Nc1ccccc1Oc1ccccc1OC)(C)C
• InChI: InChI=1S/C20H26N2O4/c1-5-25-14-20(2,3)22-19(23)21-15-10-6-7-11-16(15)26-18-13-9-8-12-17(18)24-4/h6-13H,5,14H2,1-4H3,(H2,21,22,23)
• InChIKey: FWJFTXJVZATQKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethoxy-2-methylpropan-2-yl)-1-[2-(2-methoxyphenoxy)phenyl]urea
• IUPAC传统名: 3-(1-ethoxy-2-methylpropan-2-yl)-1-[2-(2-methoxyphenoxy)phenyl]urea
• 别名: N-(2-ethoxy-1,1-dimethylethyl)-N'-[2-(2-methoxyphenoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.834351
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4506867
• LogD (pH = 7.4): 3.4506717
• Log P: 3.4506867
• 摩尔折射率: 102.0475 cm^3
• 极化性: 39.090652 Å^3
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.4
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 8