methyl (2S)-4-(methylsulfanyl)-2-{[(2-oxo-2H-chromen-6-yl)carbamoyl]amino}butanoate

• ChemBase编号: 211104
• 分子式: C16H18N2O5S
• 平均质量: 350.38952
• 单一同位素质量: 350.09364269
• SMILES: C(=O)(N[C@H](C(=O)OC)CCSC)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C16H18N2O5S/c1-22-15(20)12(7-8-24-2)18-16(21)17-11-4-5-13-10(9-11)3-6-14(19)23-13/h3-6,9,12H,7-8H2,1-2H3,(H2,17,18,21)/t12-/m0/s1
• InChIKey: JVAOBYKGIUAGFP-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-4-(methylsulfanyl)-2-{[(2-oxo-2H-chromen-6-yl)carbamoyl]amino}butanoate
• IUPAC传统名: methyl (2S)-4-(methylsulfanyl)-2-{[(2-oxochromen-6-yl)carbamoyl]amino}butanoate

登记号

• PubChem SID: 164267014
• PubChem CID: 7094052

理论计算性质

• Acid pKa: 13.715809
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7552705
• LogD (pH = 7.4): 1.7552702
• Log P: 1.7552705
• 摩尔折射率: 92.4213 cm^3
• 极化性: 34.814186 Å^3
• 极化表面积: 93.73 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