ethyl 2-{[(2-chloroethyl)carbamoyl]amino}-3-phenylpropanoate

• ChemBase编号: 83361
• 分子式: C14H19ClN2O3
• 平均质量: 298.76526
• 单一同位素质量: 298.10842016
• SMILES: N(C(=O)NCCCl)C(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: ClCCNC(=O)NC(C(=O)OCC)Cc1ccccc1
• InChI: InChI=1S/C14H19ClN2O3/c1-2-20-13(18)12(17-14(19)16-9-8-15)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H2,16,17,19)
• InChIKey: LTBLKYRYYAGMHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[(2-chloroethyl)carbamoyl]amino}-3-phenylpropanoate
• IUPAC传统名: ethyl 2-{[(2-chloroethyl)carbamoyl]amino}-3-phenylpropanoate
• 别名: ethyl 2-({[(2-chloroethyl)amino]carbonyl}amino)-3-phenylpropanoate

登记号

• MDL号: MFCD00099351
• PubChem SID: 162070479
• PubChem CID: 2780169

理论计算性质

• Acid pKa: 13.786616
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.953784
• LogD (pH = 7.4): 1.9537839
• Log P: 1.953784
• 摩尔折射率: 76.9945 cm^3
• 极化性: 30.037134 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true