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

• ChemBase编号: 210937
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCC)c1c(ccc(c1)OC)OC
• Canonical SMILES: CCCNC(=O)c1nc(c2cc(OC)ccc2OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H23N3O3/c1-4-11-24-23(27)19-13-16-15-7-5-6-8-18(15)25-21(16)22(26-19)17-12-14(28-2)9-10-20(17)29-3/h5-10,12-13,25H,4,11H2,1-3H3,(H,24,27)
• InChIKey: UBQNUZRKAXYEEZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266847
• PubChem CID: 5580299

理论计算性质

• Acid pKa: 12.164702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9304426
• LogD (pH = 7.4): 3.9304368
• Log P: 3.9304435
• 摩尔折射率: 111.8816 cm^3
• 极化性: 46.584114 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6
• 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