N-[2-(1H-indol-3-yl)ethyl]-4-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase编号: 221359
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C1(=O)N(Cc2c1cccc2)CCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C22H23N3O2/c26-21(23-12-11-16-14-24-20-9-4-3-7-18(16)20)10-5-13-25-15-17-6-1-2-8-19(17)22(25)27/h1-4,6-9,14,24H,5,10-13,15H2,(H,23,26)
• InChIKey: ZDLMKCYDDUFNBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-4-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-4-(1-oxo-3H-isoindol-2-yl)butanamide

登记号

• PubChem SID: 164277269
• PubChem CID: 29147158

理论计算性质

• Acid pKa: 15.125752
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5547519
• LogD (pH = 7.4): 2.5547526
• Log P: 2.5547526
• 摩尔折射率: 106.1964 cm^3
• 极化性: 41.334465 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7
• 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