N-[2-(1H-indol-3-yl)ethyl]-1-oxo-2-(propan-2-yl)-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 225741
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(cn(c(=O)c2c1cccc2)C(C)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1cn(C(C)C)c(=O)c2c1cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H23N3O2/c1-15(2)26-14-20(18-8-3-4-9-19(18)23(26)28)22(27)24-12-11-16-13-25-21-10-6-5-7-17(16)21/h3-10,13-15,25H,11-12H2,1-2H3,(H,24,27)
• InChIKey: TXCPJTURHDXNRO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281651
• PubChem CID: 71753515

理论计算性质

• Acid pKa: 15.384181
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3409796
• LogD (pH = 7.4): 3.3410053
• Log P: 3.3410058
• 摩尔折射率: 110.6721 cm^3
• 极化性: 43.01324 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