1,3-diethyl 2-{[cyclopropyl(3-fluoro-4-methoxyphenyl)amino]methylidene}propanedioate

• ChemBase编号: 165282
• 分子式: C18H22FNO5
• 平均质量: 351.3693832
• 单一同位素质量: 351.14820103
• SMILES: Fc1c(ccc(c1)N(C=C(C(=O)OCC)C(=O)OCC)C1CC1)OC
• Canonical SMILES: CCOC(=O)C(=CN(c1ccc(c(c1)F)OC)C1CC1)C(=O)OCC
• InChI: InChI=1S/C18H22FNO5/c1-4-24-17(21)14(18(22)25-5-2)11-20(12-6-7-12)13-8-9-16(23-3)15(19)10-13/h8-12H,4-7H2,1-3H3
• InChIKey: JDUIFJZPUHLITO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-{[cyclopropyl(3-fluoro-4-methoxyphenyl)amino]methylidene}propanedioate
• IUPAC传统名: 1,3-diethyl 2-{[cyclopropyl(3-fluoro-4-methoxyphenyl)amino]methylidene}propanedioate
• 别名: [[N-Cyclopropyl-(3-fluoro-4-methoxyphenyl)amino]methylene]-propanedioic Acid Diethyl Ester; 2-[[N-Cyclopropyl-(3-fluoro-4-methoxyphenyl)amino]methylene]-propanedioic Acid 1,3-Diethyl Ester

登记号

• PubChem SID: 162259415
• PubChem CID: 71315106

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5220115
• LogD (pH = 7.4): 3.5220115
• Log P: 3.5220115
• 摩尔折射率: 90.4949 cm^3
• 极化性: 34.54993 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethanol; Ethyl Acetate
• 外观: Yellow Solid