N-(3-methoxypropyl)-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 209744
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nc(c2ccc(cc2)C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H23N3O2/c1-15-8-10-16(11-9-15)21-22-18(17-6-3-4-7-19(17)25-22)14-20(26-21)23(27)24-12-5-13-28-2/h3-4,6-11,14,25H,5,12-13H2,1-2H3,(H,24,27)
• InChIKey: PUMDHJULZLMSPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164265654
• PubChem CID: 5578710

理论计算性质

• Acid pKa: 12.400091
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8928552
• LogD (pH = 7.4): 3.8928573
• Log P: 3.8928614
• 摩尔折射率: 110.6327 cm^3
• 极化性: 45.892754 Å^3
• 极化表面积: 67.01 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