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

• ChemBase编号: 208274
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)OC)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nc(c2ccc(cc2)OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H21N3O3/c1-28-15-9-7-14(8-10-15)20-21-17(16-5-2-3-6-18(16)24-21)13-19(25-20)22(27)23-11-4-12-26/h2-3,5-10,13,24,26H,4,11-12H2,1H3,(H,23,27)
• InChIKey: VRNNHHWDNGRAEO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264184
• PubChem CID: 5577886

理论计算性质

• Acid pKa: 12.412959
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5786355
• LogD (pH = 7.4): 2.5786383
• Log P: 2.5786421
• 摩尔折射率: 107.3035 cm^3
• 极化性: 44.67038 Å^3
• 极化表面积: 87.24 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