N-(oxolan-2-ylmethyl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 206482
• 分子式: C26H27N3O5
• 平均质量: 461.50968
• 单一同位素质量: 461.19507098
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(c(c1)OC)OC)OC)C(=O)NCC1OCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C26H27N3O5/c1-31-21-11-15(12-22(32-2)25(21)33-3)23-24-18(17-8-4-5-9-19(17)28-24)13-20(29-23)26(30)27-14-16-7-6-10-34-16/h4-5,8-9,11-13,16,28H,6-7,10,14H2,1-3H3,(H,27,30)
• InChIKey: UNOZKAJTQWGIOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164262392
• PubChem CID: 5901949

理论计算性质

• Acid pKa: 12.3508005
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3120265
• LogD (pH = 7.4): 3.3120265
• Log P: 3.3120308
• 摩尔折射率: 127.3269 cm^3
• 极化性: 52.681652 Å^3
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 7
• 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