4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl 3-chloro-2,2-dimethylpropanoate

• ChemBase编号: 79231
• 分子式: C15H15ClN2O4
• 平均质量: 322.7436
• 单一同位素质量: 322.07203465
• SMILES: N1C(=O)N/C(=C/c2ccc(cc2)OC(=O)C(CCl)(C)C)/C1=O
• Canonical SMILES: ClCC(C(=O)Oc1ccc(cc1)/C=C\1/NC(=O)NC1=O)(C)C
• InChI: InChI=1S/C15H15ClN2O4/c1-15(2,8-16)13(20)22-10-5-3-9(4-6-10)7-11-12(19)18-14(21)17-11/h3-7H,8H2,1-2H3,(H2,17,18,19,21)
• InChIKey: MAEGLESFZMJTSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl 3-chloro-2,2-dimethylpropanoate
• IUPAC传统名: 4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl 3-chloro-2,2-dimethylpropanoate
• 别名: 4-[(2,5-dioxotetrahydro-1H-imidazol-4-yliden)methyl]phenyl 3-chloro-2,2-dimethylpropanoate

登记号

• MDL号: MFCD00828929
• PubChem SID: 162043994
• PubChem CID: 5708513

理论计算性质

• Acid pKa: 8.229965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1573222
• LogD (pH = 7.4): 2.0989401
• Log P: 2.1581209
• 摩尔折射率: 81.388 cm^3
• 极化性: 31.07599 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true