N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 209929
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCC1=CCCCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCC1=CCCCC1)OC
• InChI: InChI=1S/C28H29N3O3/c1-33-19-12-13-25(34-2)22(16-19)27-26-21(20-10-6-7-11-23(20)30-26)17-24(31-27)28(32)29-15-14-18-8-4-3-5-9-18/h6-8,10-13,16-17,30H,3-5,9,14-15H2,1-2H3,(H,29,32)
• InChIKey: IWPOHZIXJQGNHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164265839
• PubChem CID: 5579001

理论计算性质

• Acid pKa: 12.164493
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.126431
• LogD (pH = 7.4): 5.1264253
• Log P: 5.126432
• 摩尔折射率: 133.882 cm^3
• 极化性: 54.84362 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7
• 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