ethyl 2-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}acetate hydrochloride

• ChemBase编号: 184251
• 分子式: C16H21ClN2O3
• 平均质量: 324.80254
• 单一同位素质量: 324.12407022
• SMILES: c12[nH]c3c(c1CCNC2CC(=O)OCC)cc(cc3)OC.Cl
• Canonical SMILES: CCOC(=O)CC1NCCc2c1[nH]c1c2cc(cc1)OC.Cl
• InChI: InChI=1S/C16H20N2O3.ClH/c1-3-21-15(19)9-14-16-11(6-7-17-14)12-8-10(20-2)4-5-13(12)18-16;/h4-5,8,14,17-18H,3,6-7,9H2,1-2H3;1H
• InChIKey: NZQUVDBIXKKHIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}acetate hydrochloride
• IUPAC传统名: ethyl 2-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}acetate hydrochloride

登记号

• PubChem SID: 164240161
• PubChem CID: 24213381

理论计算性质

• Acid pKa: 16.64711
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7617414
• LogD (pH = 7.4): 0.97252214
• Log P: 1.7100401
• 摩尔折射率: 80.0147 cm^3
• 极化性: 32.417484 Å^3
• 极化表面积: 63.35 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: Rare Derivatives of Natural Compounds