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

• ChemBase编号: 204884
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCO)c1c(OCC)cccc1
• Canonical SMILES: OCCCNC(=O)c1nc(c2ccccc2OCC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H23N3O3/c1-2-29-20-11-6-4-9-16(20)21-22-17(15-8-3-5-10-18(15)25-22)14-19(26-21)23(28)24-12-7-13-27/h3-6,8-11,14,25,27H,2,7,12-13H2,1H3,(H,24,28)
• InChIKey: KHDHMBZKBCEZEO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260794
• PubChem CID: 5575417

理论计算性质

• Acid pKa: 12.19928
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.935449
• LogD (pH = 7.4): 2.9354439
• Log P: 2.93545
• 摩尔折射率: 112.0521 cm^3
• 极化性: 46.524445 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7
• 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