methyl 1-[3-(2-fluorophenoxymethyl)-4-methoxyphenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 189859
• 分子式: C27H25FN2O4
• 平均质量: 460.4968032
• 单一同位素质量: 460.17983551
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)OC)COc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)C1NC(c2ccc(c(c2)COc2ccccc2F)OC)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C27H25FN2O4/c1-32-23-12-11-16(13-17(23)15-34-24-10-6-4-8-20(24)28)25-26-19(14-22(30-25)27(31)33-2)18-7-3-5-9-21(18)29-26/h3-13,22,25,29-30H,14-15H2,1-2H3
• InChIKey: YGCBYKWRFJSAHL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245769
• PubChem CID: 3746026

理论计算性质

• Acid pKa: 15.185083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.7235136
• LogD (pH = 7.4): 4.7616444
• Log P: 4.7621527
• 摩尔折射率: 126.2168 cm^3
• 极化性: 50.156437 Å^3
• 极化表面积: 72.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers & Rotamers
• 分类: Derivatives & analogs of Natural Compounds