3-[2-(4-ethylmorpholin-2-yl)ethyl]-1-(4-methylphenyl)urea

• ChemBase编号: 318425
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: C(=O)(Nc1ccc(cc1)C)NCCC1OCCN(C1)CC
• Canonical SMILES: CCN1CCOC(C1)CCNC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C16H25N3O2/c1-3-19-10-11-21-15(12-19)8-9-17-16(20)18-14-6-4-13(2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H2,17,18,20)
• InChIKey: NUVAEVCGCSBHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylmorpholin-2-yl)ethyl]-1-(4-methylphenyl)urea
• IUPAC传统名: 3-[2-(4-ethylmorpholin-2-yl)ethyl]-1-(4-methylphenyl)urea
• 别名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-N'-(4-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.974634
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.06717027
• LogD (pH = 7.4): 1.5559721
• Log P: 1.891187
• 摩尔折射率: 85.9134 cm^3
• 极化性: 32.48688 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.01
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5