4-[(diethylamino)methyl]-3-(2,5-dimethoxybenzoyl)-2-methyl-1-benzofuran-5-ol hydrochloride

• ChemBase编号: 197801
• 分子式: C23H28ClNO5
• 平均质量: 433.92512
• 单一同位素质量: 433.16560068
• SMILES: c1(c2c(c(ccc2oc1C)O)CN(CC)CC)C(=O)c1c(ccc(c1)OC)OC.Cl
• Canonical SMILES: CCN(Cc1c(O)ccc2c1c(c(o2)C)C(=O)c1cc(OC)ccc1OC)CC.Cl
• InChI: InChI=1S/C23H27NO5.ClH/c1-6-24(7-2)13-17-18(25)9-11-20-22(17)21(14(3)29-20)23(26)16-12-15(27-4)8-10-19(16)28-5;/h8-12,25H,6-7,13H2,1-5H3;1H
• InChIKey: ZWVMMOGFIAZDLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-3-(2,5-dimethoxybenzoyl)-2-methyl-1-benzofuran-5-ol hydrochloride
• IUPAC传统名: 4-[(diethylamino)methyl]-3-(2,5-dimethoxybenzoyl)-2-methyl-1-benzofuran-5-ol hydrochloride

登记号

• PubChem SID: 164253711
• PubChem CID: 52993837

理论计算性质

• Acid pKa: 6.9006114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1589437
• LogD (pH = 7.4): 2.3909159
• Log P: 2.4731243
• 摩尔折射率: 113.5715 cm^3
• 极化性: 44.494984 Å^3
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds