methyl 4-{[2,4-dichloro-5,5-dimethoxy-3-oxo-4-(prop-2-en-1-yl)cyclopent-1-en-1-yl]amino}butanoate

• ChemBase编号: 191025
• 分子式: C15H21Cl2NO5
• 平均质量: 366.23694
• 单一同位素质量: 365.07967814
• SMILES: C1(C(=C(C(=O)C1(Cl)CC=C)Cl)NCCCC(=O)OC)(OC)OC
• Canonical SMILES: COC1(OC)C(=C(C(=O)C1(Cl)CC=C)Cl)NCCCC(=O)OC
• InChI: InChI=1S/C15H21Cl2NO5/c1-5-8-14(17)13(20)11(16)12(15(14,22-3)23-4)18-9-6-7-10(19)21-2/h5,18H,1,6-9H2,2-4H3
• InChIKey: CUXOALBLUZGGKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2,4-dichloro-5,5-dimethoxy-3-oxo-4-(prop-2-en-1-yl)cyclopent-1-en-1-yl]amino}butanoate
• IUPAC传统名: methyl 4-{[2,4-dichloro-5,5-dimethoxy-3-oxo-4-(prop-2-en-1-yl)cyclopent-1-en-1-yl]amino}butanoate

登记号

• PubChem SID: 164246935
• PubChem CID: 3742392

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.461473
• LogD (pH = 7.4): 2.461473
• Log P: 2.461473
• 摩尔折射率: 88.7663 cm^3
• 极化性: 34.352676 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 10
• 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