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

• ChemBase编号: 210247
• 分子式: C21H18N2O2
• 平均质量: 330.37982
• 单一同位素质量: 330.13682783
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)OC)CCc1ccccc1
• Canonical SMILES: COC(=O)c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H18N2O2/c1-25-21(24)19-13-16-15-9-5-6-10-17(15)23-20(16)18(22-19)12-11-14-7-3-2-4-8-14/h2-10,13,23H,11-12H2,1H3
• InChIKey: VMELSXHEVWBWAF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266157
• PubChem CID: 5579500

理论计算性质

• Acid pKa: 12.43733
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.472233
• LogD (pH = 7.4): 4.4728084
• Log P: 4.4728193
• 摩尔折射率: 96.883 cm^3
• 极化性: 39.79065 Å^3
• 极化表面积: 54.98 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

• 分类: Rare Derivatives of Natural Compounds