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

• ChemBase编号: 205457
• 分子式: C26H27N3O3
• 平均质量: 429.51088
• 单一同位素质量: 429.20524174
• SMILES: c12c(nc(C(=O)NC3CCCCC3)cc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C26H27N3O3/c1-31-22-14-8-12-18(25(22)32-2)23-24-19(17-11-6-7-13-20(17)28-24)15-21(29-23)26(30)27-16-9-4-3-5-10-16/h6-8,11-16,28H,3-5,9-10H2,1-2H3,(H,27,30)
• InChIKey: XWNBJMAARMGMTI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261367
• PubChem CID: 5575860

理论计算性质

• Acid pKa: 12.165702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.850383
• LogD (pH = 7.4): 4.850377
• Log P: 4.8503838
• 摩尔折射率: 123.6232 cm^3
• 极化性: 51.3847 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5
• 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