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

• ChemBase编号: 227735
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: n1(nc(c2c(c1=O)cccc2)CC(=O)NCCc1c[nH]c2c1cccc2)CC(C)C
• Canonical SMILES: O=C(Cc1nn(CC(C)C)c(=O)c2c1cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H26N4O2/c1-16(2)15-28-24(30)20-9-4-3-8-19(20)22(27-28)13-23(29)25-12-11-17-14-26-21-10-6-5-7-18(17)21/h3-10,14,16,26H,11-13,15H2,1-2H3,(H,25,29)
• InChIKey: MHNWMTJSYYEGLM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283645
• PubChem CID: 71754854

理论计算性质

• Acid pKa: 12.428177
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7238715
• LogD (pH = 7.4): 3.7238674
• Log P: 3.7238715
• 摩尔折射率: 118.1543 cm^3
• 极化性: 45.731197 Å^3
• 极化表面积: 77.56 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