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

• ChemBase编号: 204183
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCCO)C
• Canonical SMILES: OCCCNC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C16H17N3O2/c1-10-15-12(11-5-2-3-6-13(11)19-15)9-14(18-10)16(21)17-7-4-8-20/h2-3,5-6,9,19-20H,4,7-8H2,1H3,(H,17,21)
• InChIKey: IEQTWJVGIMNOCN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260093
• PubChem CID: 5574718

理论计算性质

• Acid pKa: 12.919256
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.83452517
• LogD (pH = 7.4): 0.83460563
• Log P: 0.83460784
• 摩尔折射率: 80.6676 cm^3
• 极化性: 32.91616 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 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