1-(4-ethoxy-3-methoxyphenyl)-N-(3-hydroxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 207185
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OCC)OC)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nc(c2ccc(c(c2)OC)OCC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H25N3O4/c1-3-31-20-10-9-15(13-21(20)30-2)22-23-17(16-7-4-5-8-18(16)26-23)14-19(27-22)24(29)25-11-6-12-28/h4-5,7-10,13-14,26,28H,3,6,11-12H2,1-2H3,(H,25,29)
• InChIKey: PFBJXPPMQCGGHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxy-3-methoxyphenyl)-N-(3-hydroxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(4-ethoxy-3-methoxyphenyl)-N-(3-hydroxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164263095
• PubChem CID: 5576893

理论计算性质

• Acid pKa: 12.382215
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7777734
• LogD (pH = 7.4): 2.7777748
• Log P: 2.7777789
• 摩尔折射率: 118.5153 cm^3
• 极化性: 49.00158 Å^3
• 极化表面积: 96.47 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