2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(4-methoxy-1H-indol-1-yl)ethyl]acetamide

• ChemBase编号: 227258
• 分子式: C23H24N4O5
• 平均质量: 436.46046
• 单一同位素质量: 436.17466989
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)NCCn1c2c(cc1)c(OC)ccc2
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n(nc2)CC(=O)NCCn1ccc2c1cccc2OC
• InChI: InChI=1S/C23H24N4O5/c1-30-18-6-4-5-17-16(18)9-11-26(17)12-10-24-20(28)14-27-23(29)21-15(13-25-27)7-8-19(31-2)22(21)32-3/h4-9,11,13H,10,12,14H2,1-3H3,(H,24,28)
• InChIKey: PUELGIWSZXBLIQ-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-(4-methoxy-1H-indol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[2-(4-methoxyindol-1-yl)ethyl]acetamide

登记号

• PubChem SID: 164283168
• PubChem CID: 71754389

理论计算性质

• Acid pKa: 14.8025255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7594268
• LogD (pH = 7.4): 1.7594268
• Log P: 1.7594268
• 摩尔折射率: 119.3395 cm^3
• 极化性: 45.928192 Å^3
• 极化表面积: 94.39 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