methyl 1-[4-methoxy-3-(methoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate hydrochloride

• ChemBase编号: 189936
• 分子式: C22H25ClN2O4
• 平均质量: 416.8979
• 单一同位素质量: 416.15028497
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)OC)COC)C(=O)OC.Cl
• Canonical SMILES: COCc1cc(ccc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)OC.Cl
• InChI: InChI=1S/C22H24N2O4.ClH/c1-26-12-14-10-13(8-9-19(14)27-2)20-21-16(11-18(24-20)22(25)28-3)15-6-4-5-7-17(15)23-21;/h4-10,18,20,23-24H,11-12H2,1-3H3;1H
• InChIKey: WQQIUSTVCBUVGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[4-methoxy-3-(methoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate hydrochloride
• IUPAC传统名: methyl 1-[4-methoxy-3-(methoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate hydrochloride

登记号

• PubChem SID: 164245846
• PubChem CID: 52993670

理论计算性质

• Acid pKa: 15.185083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8897314
• LogD (pH = 7.4): 2.9279163
• Log P: 2.9284256
• 摩尔折射率: 106.4917 cm^3
• 极化性: 42.774757 Å^3
• 极化表面积: 72.58 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: Derivatives & analogs of Natural Compounds