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

• ChemBase编号: 224532
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cn1ncc2c(c1=O)c(OC)c(cc2)OC
• InChI: InChI=1S/C21H23N3O5/c1-27-16-7-4-14(5-8-16)10-11-22-18(25)13-24-21(26)19-15(12-23-24)6-9-17(28-2)20(19)29-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,25)
• InChIKey: AOVKVXFFYJLHNV-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-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164280442
• PubChem CID: 52905050

理论计算性质

• Acid pKa: 14.723691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6484023
• LogD (pH = 7.4): 1.6484022
• Log P: 1.6484023
• 摩尔折射率: 108.6349 cm^3
• 极化性: 40.75191 Å^3
• 极化表面积: 89.46 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