1-(2,5-dimethoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 204479
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: c12c(nc(C(=O)NC(CO)(C)C)cc1c1c([nH]2)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: OCC(NC(=O)c1nc(c2cc(OC)ccc2OC)c2c(c1)c1ccccc1[nH]2)(C)C
• InChI: InChI=1S/C24H25N3O4/c1-24(2,13-28)27-23(29)19-12-16-15-7-5-6-8-18(15)25-21(16)22(26-19)17-11-14(30-3)9-10-20(17)31-4/h5-12,25,28H,13H2,1-4H3,(H,27,29)
• InChIKey: VLGHOLIBIQMOHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(2,5-dimethoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164260389
• PubChem CID: 5574916

理论计算性质

• Acid pKa: 12.157751
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.058162
• LogD (pH = 7.4): 3.058156
• Log P: 3.0581627
• 摩尔折射率: 117.9583 cm^3
• 极化性: 49.006733 Å^3
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 6
• 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