1-(2,5-dimethoxyphenyl)-N-(5-hydroxypentyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 210125
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCCCO)c1c(ccc(c1)OC)OC
• Canonical SMILES: OCCCCCNC(=O)c1nc(c2cc(OC)ccc2OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C25H27N3O4/c1-31-16-10-11-22(32-2)19(14-16)24-23-18(17-8-4-5-9-20(17)27-23)15-21(28-24)25(30)26-12-6-3-7-13-29/h4-5,8-11,14-15,27,29H,3,6-7,12-13H2,1-2H3,(H,26,30)
• InChIKey: ZAMWHHWAEZQGBO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266035
• PubChem CID: 5579304

理论计算性质

• Acid pKa: 12.164696
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.3829012
• LogD (pH = 7.4): 3.3828957
• Log P: 3.3829021
• 摩尔折射率: 123.0123 cm^3
• 极化性: 50.852924 Å^3
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 9
• 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