(2S)-N-[(4-methoxyphenyl)methyl]-4-(methylsulfanyl)-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]butanamide

• ChemBase编号: 218385
• 分子式: C22H26N4O4S
• 平均质量: 442.53124
• 单一同位素质量: 442.16747633
• SMILES: N1(C(=O)N[C@H](C(=O)NCc2ccc(cc2)OC)CCSC)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1ccc(cc1)OC)NC(=O)N1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C22H26N4O4S/c1-30-16-9-7-15(8-10-16)13-23-21(28)18(11-12-31-2)25-22(29)26-14-20(27)24-17-5-3-4-6-19(17)26/h3-10,18H,11-14H2,1-2H3,(H,23,28)(H,24,27)(H,25,29)/t18-/m0/s1
• InChIKey: YGQOKOAYZJXBRR-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(4-methoxyphenyl)methyl]-4-(methylsulfanyl)-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]butanamide
• IUPAC传统名: (2S)-N-[(4-methoxyphenyl)methyl]-4-(methylsulfanyl)-2-(3-oxo-2,4-dihydroquinoxaline-1-carbonylamino)butanamide

登记号

• PubChem SID: 164274295
• PubChem CID: 16408353

理论计算性质

• Acid pKa: 12.287731
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5859033
• LogD (pH = 7.4): 1.585898
• Log P: 1.5859034
• 摩尔折射率: 121.3761 cm^3
• 极化性: 46.104763 Å^3
• 极化表面积: 99.77 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