N-(3-hydroxypropyl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 206289
• 分子式: C24H25N3O5
• 平均质量: 435.4724
• 单一同位素质量: 435.17942092
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(c(c1)OC)OC)OC)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nc(c2cc(OC)c(c(c2)OC)OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H25N3O5/c1-30-19-11-14(12-20(31-2)23(19)32-3)21-22-16(15-7-4-5-8-17(15)26-22)13-18(27-21)24(29)25-9-6-10-28/h4-5,7-8,11-13,26,28H,6,9-10H2,1-3H3,(H,25,29)
• InChIKey: YFKVDYPJGFYADT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164262199
• PubChem CID: 5582393

理论计算性质

• Acid pKa: 12.352316
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.2632952
• LogD (pH = 7.4): 2.2632952
• Log P: 2.2632995
• 摩尔折射率: 120.2299 cm^3
• 极化性: 49.652653 Å^3
• 极化表面积: 105.7 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