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

• ChemBase编号: 218572
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1c(c2c(c(=O)[nH]1)cccc2)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1n[nH]c(=O)c3c1cccc3)c[nH]2
• InChI: InChI=1S/C21H20N4O3/c1-28-14-6-7-18-17(10-14)13(12-23-18)8-9-22-20(26)11-19-15-4-2-3-5-16(15)21(27)25-24-19/h2-7,10,12,23H,8-9,11H2,1H3,(H,22,26)(H,25,27)
• InChIKey: NMYPBGHSTILDPF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274482
• PubChem CID: 16408529

理论计算性质

• Acid pKa: 11.035218
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0982199
• LogD (pH = 7.4): 2.0981314
• Log P: 2.098221
• 摩尔折射率: 105.9766 cm^3
• 极化性: 40.869236 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6
• 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