4-[(dimethylamino)methyl]-3-(4-methoxybenzoyl)naphtho[1,2-b]furan-5-ol hydrochloride

• ChemBase编号: 195317
• 分子式: C23H22ClNO4
• 平均质量: 411.87808
• 单一同位素质量: 411.12373587
• SMILES: c1(c2c(c(c3c(c2oc1)cccc3)O)CN(C)C)C(=O)c1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)C(=O)c1coc2c1c(CN(C)C)c(O)c1c2cccc1.Cl
• InChI: InChI=1S/C23H21NO4.ClH/c1-24(2)12-18-20-19(21(25)14-8-10-15(27-3)11-9-14)13-28-23(20)17-7-5-4-6-16(17)22(18)26;/h4-11,13,26H,12H2,1-3H3;1H
• InChIKey: XTXPLGAGKBVUFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-3-(4-methoxybenzoyl)naphtho[1,2-b]furan-5-ol hydrochloride
• IUPAC传统名: 4-[(dimethylamino)methyl]-3-(4-methoxybenzoyl)naphtho[1,2-b]furan-5-ol hydrochloride

登记号

• PubChem SID: 164251227
• PubChem CID: 52993820

理论计算性质

• Acid pKa: 6.567846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7029262
• LogD (pH = 7.4): 2.7143114
• Log P: 2.7473946
• 摩尔折射率: 108.9116 cm^3
• 极化性: 44.098553 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5
• 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