2,4-dichloro-5-(diethylamino)-2-(prop-2-en-1-yl)cyclopent-4-ene-1,3-dione

• ChemBase编号: 191206
• 分子式: C12H15Cl2NO2
• 平均质量: 276.159
• 单一同位素质量: 275.04798409
• SMILES: C1(=C(C(=O)C(C1=O)(Cl)CC=C)N(CC)CC)Cl
• Canonical SMILES: C=CCC1(Cl)C(=O)C(=C(C1=O)Cl)N(CC)CC
• InChI: InChI=1S/C12H15Cl2NO2/c1-4-7-12(14)10(16)8(13)9(11(12)17)15(5-2)6-3/h4H,1,5-7H2,2-3H3
• InChIKey: YBNRJOLTWBCDRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-5-(diethylamino)-2-(prop-2-en-1-yl)cyclopent-4-ene-1,3-dione
• IUPAC传统名: 2,4-dichloro-5-(diethylamino)-2-(prop-2-en-1-yl)cyclopent-4-ene-1,3-dione

登记号

• PubChem SID: 164247116
• PubChem CID: 3746240

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2315707
• LogD (pH = 7.4): 3.2315712
• Log P: 3.2315712
• 摩尔折射率: 71.6639 cm^3
• 极化性: 26.645767 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds