N-[2-(1H-indol-3-yl)ethyl]-2-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamido]acetamide

• ChemBase编号: 220891
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: n1c(c2c(c(=O)[nH]1)cccc2)CC(=O)NCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CNC(=O)Cc1n[nH]c(=O)c2c1cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N5O3/c28-20(11-19-16-6-1-2-7-17(16)22(30)27-26-19)25-13-21(29)23-10-9-14-12-24-18-8-4-3-5-15(14)18/h1-8,12,24H,9-11,13H2,(H,23,29)(H,25,28)(H,27,30)
• InChIKey: AJMMGZWZRHGGTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamido]acetamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-[2-(4-oxo-3H-phthalazin-1-yl)acetamido]acetamide

登记号

• PubChem SID: 164276801
• PubChem CID: 42506977

理论计算性质

• Acid pKa: 11.024509
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.150608
• LogD (pH = 7.4): 1.1505172
• Log P: 1.150609
• 摩尔折射率: 112.3169 cm^3
• 极化性: 43.246418 Å^3
• 极化表面积: 115.45 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