2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 225439
• 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)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cn1ncc3c(c1=O)c(OC)c(cc3)OC)c[nH]2
• InChI: InChI=1S/C23H24N4O5/c1-30-16-5-6-18-17(10-16)14(11-25-18)8-9-24-20(28)13-27-23(29)21-15(12-26-27)4-7-19(31-2)22(21)32-3/h4-7,10-12,25H,8-9,13H2,1-3H3,(H,24,28)
• InChIKey: QCOFEDDYWRZHBP-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-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164281349
• PubChem CID: 56763640

理论计算性质

• Acid pKa: 14.8135195
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7471642
• LogD (pH = 7.4): 1.7471642
• Log P: 1.7471642
• 摩尔折射率: 119.7214 cm^3
• 极化性: 45.923462 Å^3
• 极化表面积: 105.25 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