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

• ChemBase编号: 206032
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OC)OC)C(=O)NCCCN1CCOCC1
• Canonical SMILES: COc1cc(ccc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C27H30N4O4/c1-33-23-9-8-18(16-24(23)34-2)25-26-20(19-6-3-4-7-21(19)29-26)17-22(30-25)27(32)28-10-5-11-31-12-14-35-15-13-31/h3-4,6-9,16-17,29H,5,10-15H2,1-2H3,(H,28,32)
• InChIKey: QPEGLQNCUNZLHA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261942
• PubChem CID: 5582189

理论计算性质

• Acid pKa: 12.382792
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4486502
• LogD (pH = 7.4): 2.7790365
• Log P: 2.911217
• 摩尔折射率: 134.568 cm^3
• 极化性: 55.39779 Å^3
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 8
• 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