3-[2-(methylamino)ethyl]-1-[2-(prop-2-en-1-yloxy)phenyl]urea

• ChemBase编号: 690205
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: C(=O)(Nc1c(OCC=C)cccc1)NCCNC
• Canonical SMILES: CNCCNC(=O)Nc1ccccc1OCC=C
• InChI: InChI=1S/C13H19N3O2/c1-3-10-18-12-7-5-4-6-11(12)16-13(17)15-9-8-14-2/h3-7,14H,1,8-10H2,2H3,(H2,15,16,17)
• InChIKey: DTQTUDFYKPKHBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(methylamino)ethyl]-1-[2-(prop-2-en-1-yloxy)phenyl]urea
• IUPAC传统名: 3-[2-(methylamino)ethyl]-1-[2-(prop-2-en-1-yloxy)phenyl]urea
• 别名: N-[2-(allyloxy)phenyl]-N'-[2-(methylamino)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.983535
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.8725206
• LogD (pH = 7.4): -0.83371997
• Log P: 1.3102618
• 摩尔折射率: 72.8447 cm^3
• 极化性: 27.511383 Å^3
• 极化表面积: 62.39 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: 3
• 质子供体: 3
• Log P: 1.47
• LOG S: -2.27
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7