ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate hydrochloride

• ChemBase编号: 55510
• 分子式: C20H22ClNO4
• 平均质量: 375.84598
• 单一同位素质量: 375.12373587
• SMILES: c1c(c(c2c(c1)oc(c2C(=O)OCC)c1ccccc1)CN(C)C)O.Cl
• Canonical SMILES: CCOC(=O)c1c(oc2c1c(CN(C)C)c(cc2)O)c1ccccc1.Cl
• InChI: InChI=1S/C20H21NO4.ClH/c1-4-24-20(23)18-17-14(12-21(2)3)15(22)10-11-16(17)25-19(18)13-8-6-5-7-9-13;/h5-11,22H,4,12H2,1-3H3;1H
• InChIKey: OBTUDMCEULZBKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate hydrochloride
• IUPAC传统名: ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate hydrochloride
• 别名: Ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate hydrochloride

登记号

• CAS号: 95696-19-8
• MDL号: MFCD00377484
• PubChem SID: 162060273
• PubChem CID: 10452131

理论计算性质

• Acid pKa: 7.6760077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5950496
• LogD (pH = 7.4): 2.096814
• Log P: 2.4515803
• 摩尔折射率: 97.2103 cm^3
• 极化性: 39.620136 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.82

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%
• 成盐信息: HCl