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

• ChemBase编号: 205867
• 分子式: C29H27N3O
• 平均质量: 433.54418
• 单一同位素质量: 433.2154125
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C(C)C)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(c1nc(c2ccc(cc2)C(C)C)c2c(c1)c1ccccc1[nH]2)NCCc1ccccc1
• InChI: InChI=1S/C29H27N3O/c1-19(2)21-12-14-22(15-13-21)27-28-24(23-10-6-7-11-25(23)31-28)18-26(32-27)29(33)30-17-16-20-8-4-3-5-9-20/h3-15,18-19,31H,16-17H2,1-2H3,(H,30,33)
• InChIKey: WEOMORNCARFJNJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261777
• PubChem CID: 5576144

理论计算性质

• 摩尔折射率: 133.241 cm^3
• 极化性: 54.917404 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 12.396376
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.6245933
• LogD (pH = 7.4): 6.624595
• Log P: 6.624599

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds