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

• ChemBase编号: 206634
• 分子式: C26H20ClN3O2
• 平均质量: 441.9089
• 单一同位素质量: 441.12440458
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCC(c1ccccc1)O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1nc(c2ccccc2Cl)c2c(c1)c1ccccc1[nH]2)NCC(c1ccccc1)O
• InChI: InChI=1S/C26H20ClN3O2/c27-20-12-6-4-11-18(20)24-25-19(17-10-5-7-13-21(17)29-25)14-22(30-24)26(32)28-15-23(31)16-8-2-1-3-9-16/h1-14,23,29,31H,15H2,(H,28,32)
• InChIKey: FOESLKQBDXHNDH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262544
• PubChem CID: 5896630

理论计算性质

• Acid pKa: 12.226565
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 5.0646377
• LogD (pH = 7.4): 5.064633
• Log P: 5.0646386
• 摩尔折射率: 125.0625 cm^3
• 极化性: 51.790497 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds