2,5-dichloro-3-[(2-hydroxy-3-phenoxypropyl)amino]-4,4-dimethoxy-5-(prop-2-en-1-yl)cyclopent-2-en-1-one

• ChemBase编号: 190977
• 分子式: C19H23Cl2NO5
• 平均质量: 416.29562
• 单一同位素质量: 415.0953282
• SMILES: C1(=C(C(=O)C(C1(OC)OC)(Cl)CC=C)Cl)NCC(COc1ccccc1)O
• Canonical SMILES: COC1(OC)C(=C(C(=O)C1(Cl)CC=C)Cl)NCC(COc1ccccc1)O
• InChI: InChI=1S/C19H23Cl2NO5/c1-4-10-18(21)17(24)15(20)16(19(18,25-2)26-3)22-11-13(23)12-27-14-8-6-5-7-9-14/h4-9,13,22-23H,1,10-12H2,2-3H3
• InChIKey: YLFIDKCPLBXNJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dichloro-3-[(2-hydroxy-3-phenoxypropyl)amino]-4,4-dimethoxy-5-(prop-2-en-1-yl)cyclopent-2-en-1-one
• IUPAC传统名: 2,5-dichloro-3-[(2-hydroxy-3-phenoxypropyl)amino]-4,4-dimethoxy-5-(prop-2-en-1-yl)cyclopent-2-en-1-one

登记号

• PubChem SID: 164246887
• PubChem CID: 3774564

理论计算性质

• Acid pKa: 14.0744505
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3256364
• LogD (pH = 7.4): 3.3256364
• Log P: 3.3256364
• 摩尔折射率: 104.9729 cm^3
• 极化性: 40.714222 Å^3
• 极化表面积: 77.02 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