N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[3-(2-methylpropyl)-4-oxo-3,4-dihydrophthalazin-1-yl]acetamide

• ChemBase编号: 227578
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: n1(nc(c2c(c1=O)cccc2)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1nn(CC(C)C)c(=O)c3c1cccc3)c[nH]2
• InChI: InChI=1S/C25H28N4O3/c1-16(2)15-29-25(31)20-7-5-4-6-19(20)23(28-29)13-24(30)26-11-10-17-14-27-22-9-8-18(32-3)12-21(17)22/h4-9,12,14,16,27H,10-11,13,15H2,1-3H3,(H,26,30)
• InChIKey: LTSSINDXTPKCOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[3-(2-methylpropyl)-4-oxo-3,4-dihydrophthalazin-1-yl]acetamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide

登记号

• PubChem SID: 164283488
• PubChem CID: 71754706

理论计算性质

• Acid pKa: 12.4281025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5662003
• LogD (pH = 7.4): 3.5661962
• Log P: 3.5662003
• 摩尔折射率: 124.6175 cm^3
• 极化性: 48.238243 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 8
• 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