1-(4-ethoxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 203989
• 分子式: C26H27N3O4
• 平均质量: 445.51028
• 单一同位素质量: 445.20015636
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OCC)OC)C(=O)NCC1OCCC1
• Canonical SMILES: CCOc1ccc(cc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C26H27N3O4/c1-3-32-22-11-10-16(13-23(22)31-2)24-25-19(18-8-4-5-9-20(18)28-25)14-21(29-24)26(30)27-15-17-7-6-12-33-17/h4-5,8-11,13-14,17,28H,3,6-7,12,15H2,1-2H3,(H,27,30)
• InChIKey: CBRLWXWVVYOKMS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259899
• PubChem CID: 5912074

理论计算性质

• Acid pKa: 12.380707
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8265047
• LogD (pH = 7.4): 3.8265061
• Log P: 3.8265102
• 摩尔折射率: 125.6123 cm^3
• 极化性: 52.030296 Å^3
• 极化表面积: 85.47 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