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

• ChemBase编号: 205613
• 分子式: C27H23N3O3
• 平均质量: 437.48982
• 单一同位素质量: 437.17394161
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1c(OC)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)c1nc(c2ccccc2OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C27H23N3O3/c1-32-23-13-7-3-9-17(23)16-28-27(31)22-15-20-18-10-4-6-12-21(18)29-26(20)25(30-22)19-11-5-8-14-24(19)33-2/h3-15,29H,16H2,1-2H3,(H,28,31)
• InChIKey: HLKMKJCAKKDNRF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261523
• PubChem CID: 5575980

理论计算性质

• Acid pKa: 12.1967125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.775585
• LogD (pH = 7.4): 4.77558
• Log P: 4.775586
• 摩尔折射率: 127.2216 cm^3
• 极化性: 52.526726 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