4-[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]morpholine

• ChemBase编号: 207623
• 分子式: C25H25N3O5
• 平均质量: 447.4831
• 单一同位素质量: 447.17942092
• SMILES: c12c(cc(nc2c2cc(c(c(c2)OC)OC)OC)C(=O)N2CCOCC2)c2c([nH]1)cccc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H25N3O5/c1-30-20-12-15(13-21(31-2)24(20)32-3)22-23-17(16-6-4-5-7-18(16)26-23)14-19(27-22)25(29)28-8-10-33-11-9-28/h4-7,12-14,26H,8-11H2,1-3H3
• InChIKey: YKOHZNSXVIXJAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]morpholine

登记号

• PubChem SID: 164263533
• PubChem CID: 5577342

理论计算性质

• Acid pKa: 12.332803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8986135
• LogD (pH = 7.4): 2.898613
• Log P: 2.8986175
• 摩尔折射率: 123.0434 cm^3
• 极化性: 50.83659 Å^3
• 极化表面积: 85.91 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: Derivatives & analogs of Natural Compounds