methyl (2S)-2-[2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]-3-phenylpropanoate

• ChemBase编号: 225174
• 分子式: C22H23N3O6
• 平均质量: 425.43452
• 单一同位素质量: 425.15868547
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1ncc2c(c1=O)c(OC)c(cc2)OC
• InChI: InChI=1S/C22H23N3O6/c1-29-17-10-9-15-12-23-25(21(27)19(15)20(17)30-2)13-18(26)24-16(22(28)31-3)11-14-7-5-4-6-8-14/h4-10,12,16H,11,13H2,1-3H3,(H,24,26)/t16-/m0/s1
• InChIKey: LVVUXNUFPWOJOI-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamido]-3-phenylpropanoate

登记号

• PubChem SID: 164281084
• PubChem CID: 56723732

理论计算性质

• Acid pKa: 11.682533
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.641907
• LogD (pH = 7.4): 1.6418871
• Log P: 1.6419072
• 摩尔折射率: 112.7707 cm^3
• 极化性: 42.71375 Å^3
• 极化表面积: 106.53 Å^2
• 可自由旋转的化学键: 9
• 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