methyl 2-acetyl-1-[3-methoxy-4-(propan-2-yloxy)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 190652
• 分子式: C25H28N2O5
• 平均质量: 436.50022
• 单一同位素质量: 436.19982201
• SMILES: c12c(CC(N(C1c1cc(c(OC(C)C)cc1)OC)C(=O)C)C(=O)OC)c1c([nH]2)cccc1
• Canonical SMILES: COC(=O)C1Cc2c(C(N1C(=O)C)c1ccc(c(c1)OC)OC(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C25H28N2O5/c1-14(2)32-21-11-10-16(12-22(21)30-4)24-23-18(17-8-6-7-9-19(17)26-23)13-20(25(29)31-5)27(24)15(3)28/h6-12,14,20,24,26H,13H2,1-5H3
• InChIKey: ROVKXANRMCNNOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-acetyl-1-[3-methoxy-4-(propan-2-yloxy)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: methyl 2-acetyl-1-(4-isopropoxy-3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 164246562
• PubChem CID: 3707584

理论计算性质

• Acid pKa: 15.169578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.278303
• LogD (pH = 7.4): 3.278303
• Log P: 3.278303
• 摩尔折射率: 120.1211 cm^3
• 极化性: 47.96634 Å^3
• 极化表面积: 80.86 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

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