N-[3-(morpholin-4-yl)propyl]-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 205140
• 分子式: C28H32N4O5
• 平均质量: 504.57748
• 单一同位素质量: 504.23727014
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(c(c1)OC)OC)OC)C(=O)NCCCN1CCOCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C28H32N4O5/c1-34-23-15-18(16-24(35-2)27(23)36-3)25-26-20(19-7-4-5-8-21(19)30-26)17-22(31-25)28(33)29-9-6-10-32-11-13-37-14-12-32/h4-5,7-8,15-17,30H,6,9-14H2,1-3H3,(H,29,33)
• InChIKey: KVMNHGNOKFWQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(morpholin-4-yl)propyl]-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: N-[3-(morpholin-4-yl)propyl]-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164261050
• PubChem CID: 5575630

理论计算性质

• Acid pKa: 12.352453
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2911445
• LogD (pH = 7.4): 2.6214101
• Log P: 2.7535458
• 摩尔折射率: 141.0312 cm^3
• 极化性: 57.89522 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds