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

• ChemBase编号: 200486
• 分子式: C24H30ClNO6
• 平均质量: 463.9511
• 单一同位素质量: 463.17616537
• SMILES: c1(c2c(c(ccc2oc1C)O)CN(CC)CC)C(=O)c1c(c(c(cc1)OC)OC)OC.Cl
• Canonical SMILES: CCN(Cc1c(O)ccc2c1c(c(o2)C)C(=O)c1ccc(c(c1OC)OC)OC)CC.Cl
• InChI: InChI=1S/C24H29NO6.ClH/c1-7-25(8-2)13-16-17(26)10-12-18-21(16)20(14(3)31-18)22(27)15-9-11-19(28-4)24(30-6)23(15)29-5;/h9-12,26H,7-8,13H2,1-6H3;1H
• InChIKey: CONNKJQYLFETKM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256396
• PubChem CID: 52993884

理论计算性质

• Acid pKa: 6.900611
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0012717
• LogD (pH = 7.4): 2.2332437
• Log P: 2.315452
• 摩尔折射率: 120.0347 cm^3
• 极化性: 47.01412 Å^3
• 极化表面积: 81.37 Å^2
• 可自由旋转的化学键: 9
• 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