methyl (2S)-2-{[(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)carbamoyl]formamido}-4-(methylsulfanyl)butanoate

• ChemBase编号: 223438
• 分子式: C17H21N3O6S
• 平均质量: 395.43014
• 单一同位素质量: 395.11510641
• SMILES: N1(c2cc(NC(=O)C(=O)N[C@H](C(=O)OC)CCSC)ccc2OCC1=O)C
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C17H21N3O6S/c1-20-12-8-10(4-5-13(12)26-9-14(20)21)18-15(22)16(23)19-11(6-7-27-3)17(24)25-2/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,22)(H,19,23)/t11-/m0/s1
• InChIKey: FERSINRMFVCOPR-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)carbamoyl]formamido}-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl (2S)-2-{[(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)carbamoyl]formamido}-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164279348
• PubChem CID: 49652227

理论计算性质

• Acid pKa: 10.985191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07678667
• LogD (pH = 7.4): 0.07668531
• Log P: 0.076787956
• 摩尔折射率: 99.7541 cm^3
• 极化性: 38.103344 Å^3
• 极化表面积: 114.04 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