2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 223414
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n(nc2)CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N4O4/c1-29-18-8-7-15-12-25-26(22(28)20(15)21(18)30-2)13-19(27)23-10-9-14-11-24-17-6-4-3-5-16(14)17/h3-8,11-12,24H,9-10,13H2,1-2H3,(H,23,27)
• InChIKey: PLGMHDZLTSFXQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164279324
• PubChem CID: 49652208

理论计算性质

• Acid pKa: 14.893515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9048356
• LogD (pH = 7.4): 1.9048356
• Log P: 1.9048356
• 摩尔折射率: 113.2582 cm^3
• 极化性: 43.396492 Å^3
• 极化表面积: 96.02 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