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

• ChemBase编号: 226200
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2nn(C)c(=O)c3c2cccc3)ccc1OC
• InChI: InChI=1S/C20H21N3O4/c1-23-20(25)15-7-5-4-6-14(15)18(22-23)19(24)21-11-10-13-8-9-16(26-2)17(12-13)27-3/h4-9,12H,10-11H2,1-3H3,(H,21,24)
• InChIKey: IMAPYPDGCBMOSH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282110
• PubChem CID: 3433883

理论计算性质

• Acid pKa: 14.337054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1328294
• LogD (pH = 7.4): 2.1328294
• Log P: 2.1328297
• 摩尔折射率: 101.7008 cm^3
• 极化性: 38.206238 Å^3
• 极化表面积: 80.23 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