1-(2-ethoxyphenyl)-N-[3-(morpholin-4-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 207381
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCN1CCOCC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C27H30N4O3/c1-2-34-24-11-6-4-9-20(24)25-26-21(19-8-3-5-10-22(19)29-26)18-23(30-25)27(32)28-12-7-13-31-14-16-33-17-15-31/h3-6,8-11,18,29H,2,7,12-17H2,1H3,(H,28,32)
• InChIKey: RHZVNUFTHSVBMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyphenyl)-N-[3-(morpholin-4-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(2-ethoxyphenyl)-N-[3-(morpholin-4-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164263291
• PubChem CID: 5577179

理论计算性质

• Acid pKa: 12.199385
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.964392
• LogD (pH = 7.4): 3.2938585
• Log P: 3.4256961
• 摩尔折射率: 132.8534 cm^3
• 极化性: 54.764164 Å^3
• 极化表面积: 79.48 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