N-(3-hydroxypropyl)-1-[4-(propan-2-yl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 207480
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C(C)C)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nc(c2ccc(cc2)C(C)C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H25N3O2/c1-15(2)16-8-10-17(11-9-16)22-23-19(18-6-3-4-7-20(18)26-23)14-21(27-22)24(29)25-12-5-13-28/h3-4,6-11,14-15,26,28H,5,12-13H2,1-2H3,(H,25,29)
• InChIKey: XMVLJABXNKRUMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-[4-(propan-2-yl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-(4-isopropylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164263390
• PubChem CID: 5577249

理论计算性质

• Acid pKa: 12.396411
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.9813166
• LogD (pH = 7.4): 3.9813187
• Log P: 3.9813225
• 摩尔折射率: 115.0311 cm^3
• 极化性: 47.66129 Å^3
• 极化表面积: 78.01 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