ethyl 4-methyl-5-(propan-2-yloxy)-9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 130261
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: CCOC(=O)c1ncc2c(c1C)c1c([nH]2)cccc1OC(C)C
• Canonical SMILES: CCOC(=O)c1ncc2c(c1C)c1c(cccc1[nH]2)OC(C)C
• InChI: InChI=1S/C18H20N2O3/c1-5-22-18(21)17-11(4)15-13(9-19-17)20-12-7-6-8-14(16(12)15)23-10(2)3/h6-10,20H,5H2,1-4H3
• InChIKey: VMDUABMKBUKKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-methyl-5-(propan-2-yloxy)-9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: ethyl 5-isopropoxy-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
• 别名: ZK-93426; ethyl 4-methyl-5-propan-2-yloxy-9H-pyrido[5,4-b]indole-3-carboxylate; ZK-93426

登记号

• CAS号: 89592-45-0
• PubChem SID: 162224541
• PubChem CID: 115210
• CHEMBL: 1271047
• Chemspider ID: 103086
• 维基百科标题: ZK-93426

理论计算性质

• Acid pKa: 12.051628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5436032
• LogD (pH = 7.4): 3.5484114
• Log P: 3.5484817
• 摩尔折射率: 88.389 cm^3
• 极化性: 36.412132 Å^3
• 极化表面积: 64.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true