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

• ChemBase编号: 204060
• 分子式: C27H23N3O3
• 平均质量: 437.48982
• 单一同位素质量: 437.17394161
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(OC)ccc1)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccccc1OC
• InChI: InChI=1S/C27H23N3O3/c1-32-19-10-7-9-17(14-19)25-26-21(20-11-4-5-12-22(20)29-26)15-23(30-25)27(31)28-16-18-8-3-6-13-24(18)33-2/h3-15,29H,16H2,1-2H3,(H,28,31)
• InChIKey: VBIYEQOGRJPFBW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259970
• PubChem CID: 5574637

理论计算性质

• Acid pKa: 12.342958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.775582
• LogD (pH = 7.4): 4.775582
• Log P: 4.775586
• 摩尔折射率: 127.2216 cm^3
• 极化性: 52.5227 Å^3
• 极化表面积: 76.24 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