N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 226142
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1nn(C)c(=O)c2c1cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H18N4O2/c1-24-20(26)16-8-3-2-7-15(16)18(23-24)19(25)21-11-10-13-12-22-17-9-5-4-6-14(13)17/h2-9,12,22H,10-11H2,1H3,(H,21,25)
• InChIKey: DPZUAVYVDXNIHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide

登记号

• PubChem SID: 164282052
• PubChem CID: 35769788

理论计算性质

• Acid pKa: 14.687997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5469341
• LogD (pH = 7.4): 2.5469341
• Log P: 2.5469341
• 摩尔折射率: 99.8609 cm^3
• 极化性: 38.350365 Å^3
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 4
• 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