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

• ChemBase编号: 206572
• 分子式: C29H27N3O3
• 平均质量: 465.54298
• 单一同位素质量: 465.20524174
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCc1ccccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C29H27N3O3/c1-34-25-16-8-14-21(28(25)35-2)26-27-22(20-13-6-7-15-23(20)31-27)18-24(32-26)29(33)30-17-9-12-19-10-4-3-5-11-19/h3-8,10-11,13-16,18,31H,9,12,17H2,1-2H3,(H,30,33)
• InChIKey: XJPCRKKWBQLOKJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262482
• PubChem CID: 5576317

理论计算性质

• Acid pKa: 12.168201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.5088153
• LogD (pH = 7.4): 5.5088096
• Log P: 5.5088162
• 摩尔折射率: 136.5776 cm^3
• 极化性: 56.226303 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds