13-chloro-2-[1-(ethoxycarbonyl)(2,2,6,6-2H4)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-4-ium-4-olate

• ChemBase编号: 172388
• 分子式: C22H23ClN2O3
• 平均质量: 398.88262
• 单一同位素质量: 398.13972029
• SMILES: c12c(C(=C3CCN(CC3)C(=O)OCC)c3c(CC2)cc(cc3)Cl)[n+](ccc1)[O-]
• Canonical SMILES: CCOC(=O)N1CCC(=C2c3ccc(cc3CCc3c2[n+]([O-])ccc3)Cl)CC1
• InChI: InChI=1S/C22H23ClN2O3/c1-2-28-22(26)24-12-9-15(10-13-24)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-25(27)21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
• InChIKey: AEYRDESTWAYZTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-chloro-2-[1-(ethoxycarbonyl)(2,2,6,6-^2H₄)piperidin-4-ylidene]-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-4-ium-4-olate
• IUPAC传统名: 13-chloro-2-[1-(ethoxycarbonyl)(2,2,6,6-^2H₄)piperidin-4-ylidene]-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-4-ium-4-olate
• 别名: 4-(8-Chloro-5,6-dihydro-1-oxido-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinecarboxylic-d4 Acid Ethyl Ester; Sch 38554-d4; Loratadine-d4 N-Oxide

登记号

• PubChem SID: 164228298
• PubChem CID: 71749837

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3461537
• LogD (pH = 7.4): 3.3461602
• Log P: 3.3461602
• 摩尔折射率: 120.8844 cm^3
• 极化性: 41.730762 Å^3
• 极化表面积: 55.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Yellow Solid

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - L469596

Loratadine (L469575) derivative.