2,5-dichloro-3-(diethylamino)-4,4-dimethoxy-5-(prop-2-en-1-yl)cyclopent-2-en-1-one

• ChemBase编号: 191094
• 分子式: C14H21Cl2NO3
• 平均质量: 322.22744
• 单一同位素质量: 321.0898489
• SMILES: C1(C(=C(C(=O)C1(Cl)CC=C)Cl)N(CC)CC)(OC)OC
• Canonical SMILES: C=CCC1(Cl)C(=O)C(=C(C1(OC)OC)N(CC)CC)Cl
• InChI: InChI=1S/C14H21Cl2NO3/c1-6-9-13(16)12(18)10(15)11(17(7-2)8-3)14(13,19-4)20-5/h6H,1,7-9H2,2-5H3
• InChIKey: GINSEJHUHKRBSM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247004
• PubChem CID: 4296401

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4055643
• LogD (pH = 7.4): 3.4085474
• Log P: 3.4085855
• 摩尔折射率: 83.2501 cm^3
• 极化性: 31.644978 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds