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

• ChemBase编号: 207703
• 分子式: C26H21N3O2
• 平均质量: 407.46384
• 单一同位素质量: 407.16337693
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)NCC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)CNC(=O)c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H21N3O2/c30-23(17-9-3-1-4-10-17)16-27-26(31)22-15-20-19-13-7-8-14-21(19)28-25(20)24(29-22)18-11-5-2-6-12-18/h1-15,23,28,30H,16H2,(H,27,31)
• InChIKey: BERBVAKRLZOCFF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263613
• PubChem CID: 6156657

理论计算性质

• Acid pKa: 12.36811
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.4605885
• LogD (pH = 7.4): 4.4605894
• Log P: 4.4605937
• 摩尔折射率: 120.2577 cm^3
• 极化性: 49.998203 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