N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

• ChemBase编号: 222754
• 分子式: C27H25N3O2
• 平均质量: 423.5063
• 单一同位素质量: 423.19467706
• SMILES: N1(C(=O)c2c(C(C1c1ccccc1)C(=O)NCCc1c[nH]c3c1cccc3)cccc2)C
• Canonical SMILES: O=C(C1c2ccccc2C(=O)N(C1c1ccccc1)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H25N3O2/c1-30-25(18-9-3-2-4-10-18)24(21-12-5-6-13-22(21)27(30)32)26(31)28-16-15-19-17-29-23-14-8-7-11-20(19)23/h2-14,17,24-25,29H,15-16H2,1H3,(H,28,31)
• InChIKey: ZZLUIIQVQDYYEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide

登记号

• PubChem SID: 164278664
• PubChem CID: 45490449

理论计算性质

• Acid pKa: 15.481487
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0026484
• LogD (pH = 7.4): 4.002649
• Log P: 4.002649
• 摩尔折射率: 125.7811 cm^3
• 极化性: 49.109566 Å^3
• 极化表面积: 65.2 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