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

• ChemBase编号: 209157
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCCCC)c1c(ccc(c1)OC)OC
• Canonical SMILES: CCCCCCNC(=O)c1nc(c2cc(OC)ccc2OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H29N3O3/c1-4-5-6-9-14-27-26(30)22-16-19-18-10-7-8-11-21(18)28-24(19)25(29-22)20-15-17(31-2)12-13-23(20)32-3/h7-8,10-13,15-16,28H,4-6,9,14H2,1-3H3,(H,27,30)
• InChIKey: PTBXNQPKGYPCIZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265067
• PubChem CID: 5578348

理论计算性质

• Acid pKa: 12.164696
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.2641487
• LogD (pH = 7.4): 5.264143
• Log P: 5.2641497
• 摩尔折射率: 125.6846 cm^3
• 极化性: 52.12471 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 9
• 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