1-[3-(2-fluorophenoxymethyl)-4-methoxyphenyl]-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

• ChemBase编号: 187128
• 分子式: C26H26ClFN2O3
• 平均质量: 468.9476432
• 单一同位素质量: 468.1615986
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1c(F)cccc1)cc(cc3)OC.Cl
• Canonical SMILES: COc1ccc(cc1COc1ccccc1F)C1NCCc2c1[nH]c1c2cc(cc1)OC.Cl
• InChI: InChI=1S/C26H25FN2O3.ClH/c1-30-18-8-9-22-20(14-18)19-11-12-28-25(26(19)29-22)16-7-10-23(31-2)17(13-16)15-32-24-6-4-3-5-21(24)27;/h3-10,13-14,25,28-29H,11-12,15H2,1-2H3;1H
• InChIKey: ZMGQCGWINGKLDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenoxymethyl)-4-methoxyphenyl]-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• IUPAC传统名: 1-[3-(2-fluorophenoxymethyl)-4-methoxyphenyl]-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

登记号

• PubChem SID: 164243038
• PubChem CID: 52993504

理论计算性质

• Acid pKa: 16.555222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1302202
• LogD (pH = 7.4): 3.852665
• Log P: 4.7686477
• 摩尔折射率: 122.081 cm^3
• 极化性: 48.15354 Å^3
• 极化表面积: 55.51 Å^2
• 可自由旋转的化学键: 6
• 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: Rare Derivatives of Natural Compounds