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

• ChemBase编号: 204262
• 分子式: C27H24N4O4
• 平均质量: 468.50386
• 单一同位素质量: 468.17975527
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(c(c1)OC)OC)OC)C(=O)NCc1cnccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C27H24N4O4/c1-33-22-11-17(12-23(34-2)26(22)35-3)24-25-19(18-8-4-5-9-20(18)30-25)13-21(31-24)27(32)29-15-16-7-6-10-28-14-16/h4-14,30H,15H2,1-3H3,(H,29,32)
• InChIKey: AWNOJAOWAIUKJK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260172
• PubChem CID: 5574780

理论计算性质

• Acid pKa: 12.348982
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3277106
• LogD (pH = 7.4): 3.3992245
• Log P: 3.4002426
• 摩尔折射率: 131.5279 cm^3
• 极化性: 54.06928 Å^3
• 极化表面积: 98.36 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