methyl (2S)-2-[2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetamido]-3-phenylpropanoate

• ChemBase编号: 225937
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Cn1c(=O)c(C)nc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O4/c1-14-20(26)24(18-11-7-6-10-16(18)22-14)13-19(25)23-17(21(27)28-2)12-15-8-4-3-5-9-15/h3-11,17H,12-13H2,1-2H3,(H,23,25)/t17-/m0/s1
• InChIKey: MYHUYQHKSKZSMG-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetamido]-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-[2-(3-methyl-2-oxoquinoxalin-1-yl)acetamido]-3-phenylpropanoate

登记号

• PubChem SID: 164281847
• PubChem CID: 11303507

理论计算性质

• Acid pKa: 11.952692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.83669
• LogD (pH = 7.4): 1.8366951
• Log P: 1.836706
• 摩尔折射率: 104.8406 cm^3
• 极化性: 39.65899 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7
• 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