1-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-3-(dimethylamino)prop-2-en-1-one

• ChemBase编号: 82601
• 分子式: C14H13Cl2N3O
• 平均质量: 310.17852
• 单一同位素质量: 309.04356741
• SMILES: n1(c2ccc(cc2)C(=O)/C=C/N(C)C)c(c(Cl)nc1)Cl
• Canonical SMILES: CN(/C=C/C(=O)c1ccc(cc1)n1cnc(c1Cl)Cl)C
• InChI: InChI=1S/C14H13Cl2N3O/c1-18(2)8-7-12(20)10-3-5-11(6-4-10)19-9-17-13(15)14(19)16/h3-9H,1-2H3
• InChIKey: LSSUOISHHWILRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-3-(dimethylamino)prop-2-en-1-one
• IUPAC传统名: 1-[4-(4,5-dichloroimidazol-1-yl)phenyl]-3-(dimethylamino)prop-2-en-1-one
• 别名: 1-[4-(4,5-Dichloro-1H-imidazol-1-yl)phenyl]-3-(dimethylamino)prop-2-en-1-one

登记号

• MDL号: MFCD00113827
• PubChem SID: 162069720
• PubChem CID: 5708994

理论计算性质

• Acid pKa: 17.756922
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1934853
• LogD (pH = 7.4): 1.9400066
• Log P: 1.9661
• 摩尔折射率: 93.4334 cm^3
• 极化性: 31.459246 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true