N-(2-hydroxy-2-phenylethyl)-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 210492
• 分子式: C27H23N3O2
• 平均质量: 421.49042
• 单一同位素质量: 421.17902699
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCC(c1ccccc1)O
• Canonical SMILES: Cc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C27H23N3O2/c1-17-11-13-19(14-12-17)25-26-21(20-9-5-6-10-22(20)29-26)15-23(30-25)27(32)28-16-24(31)18-7-3-2-4-8-18/h2-15,24,29,31H,16H2,1H3,(H,28,32)
• InChIKey: LFAMORDHUKNYRK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266402
• PubChem CID: 6216853

理论计算性质

• Acid pKa: 12.389714
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.974009
• LogD (pH = 7.4): 4.9740114
• Log P: 4.974015
• 摩尔折射率: 125.2989 cm^3
• 极化性: 51.76164 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 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